(8S,13S,14S)-13-Methyl-1,4,6,7,8,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2H)-one

Basic Information

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CAS Number

5571-36-8

Molecular Formula

C20H26O3

Molecular Weight

314.43 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

154.0 to 158.0 deg-C

Boiling Point

488.1°C at 760 mmHg

Density

1.2

Flash Point

241.2 oC

Refractive Index

1.582

SMILES

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CC12CC=C3C(C1CCC2=O)CCC4=C3CCC5(C4)OCCO5

InChI

InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1

InChIKey

XUOQKQRMICQUQC-AOIWGVFYSA-N

LogP

3.935500000000003

Topological Polar Surface Area

35.53 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

623

Safety Information

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Hazard Statement

H360 May damage fertility or the unborn child
Reproductive toxicity

H373 Causes damage to organs through prolonged or repeated exposure
Specific target organ toxicity, repeated exposure

H411 Toxic to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Hazard Class

Class 9 Class 9

Synonyms & References

English

GS-3157
Ethylene deltenone
Estra-5(10),9(11)-diene-3,17-dione, cyclic 3-(1,2-ethanediyl acetal)
3,3-ethylenedioxyestra-5(10), 9(11)-dien-17-one
MFCD08062585
3-Ethylene dioxy-17-oxo estra-5 (10), 9(11)-diene
(10'S,11'S,15'S)-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-1'(17'),2'(7')-dien-14'-one
3,3-(Ethylenedioxy)estra-5(10),9(11)-dien-17-one
BCP13464
3-Ethylenedioxy-estra-5(10), 9(11)-dien-17-one
3-Ethylene dioxy-17-oxo-13-methyl estra-5(10)9(11)-diene
CS-W007969
E0918
3,3-ethylenedioxy-estra-5(10),9(11)-diene-17-one
XUOQKQRMICQUQC-AOIWGVFYSA-N
Spiro[1,3-dioxolan-2,3'-estra-5'(10'),9'(11')-dien]-17'-one
Estra-5(10),9(11)-diene-3,17-dione 3-Ethylene Ketal
EC 427-230-8
(10'S,11'S,15'S)-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0?,?.0??,??]heptadecane]-1'(17'),2'(7')-dien-14'-one
AKOS015840140
DTXSID30427741
2RAF5TL6V2
5571-36-8
SCHEMBL1173789
Estradiene dione-3-keta
A870115
AKOS016011499
NS00011480
(8S,13S,14S)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
cyclic 3-(1,2-ethanediylacetale)-estra-5(10),9(11)-diene-3,17-dione
Q-102805

MDL Number

MFCD08062585

Customs Code

2932999099

FAQ

What is (8S,13S,14S)-13-Methyl-1,4,6,7,8,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2H)-one (CAS: 5571-36-8)?

This is a complex organic compound with the CAS number 5571-36-8. It features a spiro junction connecting a cyclopenta[a]phenanthrene core to a [1,3]dioxolan ring, with a methyl group at position 13 and a hydroxyl group at position 17. Its molecular formula is C20H26O3, and it is typically a solid at room temperature with limited solubility in water but higher solubility in organic solvents. The compound exhibits optical activity due to its multiple chiral centers (8S,13S,14S).

What are the main uses of (8S,13S,14S)-13-Methyl-1,4,6,7,8,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2H)-one (CAS: 5571-36-8)?

This compound is primarily used in pharmaceutical research as a potential precursor for drug development, particularly in the synthesis of bioactive molecules. It may also find applications in organic chemistry for studying stereochemistry and ring structures. Its specific uses depend on its functional groups and molecular framework, which are relevant in medicinal chemistry and chemical synthesis.

Is (8S,13S,14S)-13-Methyl-1,4,6,7,8,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2H)-one (CAS: 5571-36-8) safe?

Safety depends on exposure conditions. While no specific toxicity data is widely publicized, standard chemical safety precautions apply. Avoid inhalation, ingestion, or skin contact. Use personal protective equipment (PPE) like gloves and goggles. Handle in a well-ventilated area, and follow OSHA and EPA guidelines. Always consult safety data sheets (SDS) for detailed information.

How should (8S,13S,14S)-13-Methyl-1,4,6,7,8,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2H)-one (CAS: 5571-36-8) be stored?

Store in a sealed, cool (2-8°C), and dry environment, away from light. Keep in airtight containers to prevent moisture absorption. Maintain humidity levels below 60% and avoid exposure to air or heat. Proper storage ensures stability and minimizes degradation of its complex structure and functional groups.