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1-[(1R,2R,3aS,3bS,5aS,10aS,10bS,11S,12aS)-1,11-Dihydroxy-2,10a,12a-trimethyl-8-phenyl-1,2,3,3a,3b,4,5,5a,6,8,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]ethanone | CAS No. 989-81-1

1-[(1R,2R,3aS,3bS,5aS,10aS,10bS,11S,12aS)-1,11-Dihydroxy-2,10a,12a-trimethyl-8-phenyl-1,2,3,3a,3b,4,5,5a,6,8,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]ethanone

Basic Information

Chemical_Structure_Of

CAS Number

989-81-1

Molecular Formula

C29H38N2O3

Molecular Weight

462.63 g/mol

Basic Physical Properties

Boiling Point

617.6±55.0 °C(Predicted)

Density

1.33±0.1 g/cm3(Predicted)

Solubility

Insuluble (7.9E-4 g/L) (25 ºC),

SMILES

C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4Cc5c(cn(n5)c6ccccc6)C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)C)O)C)O)C

InChI

InChI=1S/C29H38N2O3/c1-17-12-23-22-11-10-20-13-24-19(16-31(30-24)21-8-6-5-7-9-21)14-27(20,3)26(22)25(33)15-28(23,4)29(17,34)18(2)32/h5-9,16-17,20,22-23,25-26,33-34H,10-15H2,1-4H3/t17-,20+,22+,23+,25+,26-,27+,28+,29+/m1/s1

InChIKey

FJRMNXOMVIVJGP-IBQDUTMUSA-N

LogP

4.366600000000004

pKa

12.91±0.70(Predicted)

Topological Polar Surface Area

75.35000000000001 Å²

Hydrogen Bond Donor/Acceptor

2 / 5

Synonyms & References

English

PicrosideⅡ
1,2,3,3a,3b,4,5,5a,6,8,10,10a,10b,11,12,12a-Hexadecahydro-1,11-dihydroxy-2,10a,12a-trimethyl-8-phenylcyclopenta[7,8]phenanthro[2,3-c]pyrazol-1-yl methyl ketone
PubChem ID: 131888553
Ketone, 1,2,3,3a,3b,4,5,5a,6,8,10,10a,10b,11,12,12a-hexadecahydro-1,11-dihydroxy-2,10a,12a-trimethyl-8-phenylcyclopenta[7,8]phenanthro[2,3-c]pyrazol-1-yl methyl (7CI,8CI)
PicrosideⅠ
PicrosideI

Related Compounds

N-[(3S)-1-(Dimethylcarbamoyl)-3-pyrrolidinyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide structure

N-[(3S)-1-(Dimethylcarbamoyl)-3-pyrrolidinyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

CAS Number: 1013920-15-4

Molecular Formula: C23H26FN5O3

7-Methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid structure

7-Methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

CAS Number: 1016505-59-1

Molecular Formula: C8H7N3O2

(10,10,10-~2~H_3_)Decanoic acid structure

(10,10,10-~2~H_3_)Decanoic acid

CAS Number: 102611-15-4

Molecular Formula: C10H17D3O2

Methyl 8-methylquinoline-7-carboxylate structure

Methyl 8-methylquinoline-7-carboxylate

CAS Number: 1030846-94-6

Molecular Formula: C12H11NO2

2-Fluoro-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)benzoic acid structure

2-Fluoro-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)benzoic acid

CAS Number: 1048919-15-8

Molecular Formula: C12H14FNO4

4,6-Nonadecadiyn-1-ol structure

4,6-Nonadecadiyn-1-ol

CAS Number: 1071447-01-2

Molecular Formula: C19H32O

1,5,8-Trihydroxy-3-methoxy-2-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one structure

1,5,8-Trihydroxy-3-methoxy-2-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one

CAS Number: 110187-11-6

Molecular Formula: C19H18O6

Azithromycin EP Impurity J structure

Azithromycin EP Impurity J

CAS Number: 117693-41-1

Molecular Formula: C30H58N2O9

9-Benzyl-2,9-diazaspiro[5.5]undecane dihydrochloride structure

9-Benzyl-2,9-diazaspiro[5.5]undecane dihydrochloride

CAS Number: 1198286-24-6

Molecular Formula: C16H26Cl2N2

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Supplier Information

Jin Jinle (Hunan) Chemical Co., Ltd.

CAS Number: 989-81-1

HePeng （ ShangHai ） Biotechnology Co Ltd

CAS Number: 989-81-1

Zhongshan Kangzhiyuan Biotechnology Co., Ltd.

CAS Number: 989-81-1