(2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-13-(Chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a,14b-octadecahydro-4,8a(1H)-picenedicarboxylic acid | CAS No. 2469-34-3

(2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-13-(Chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a,14b-octadecahydro-4,8a(1H)-picenedicarboxylic acid

Basic Information

CAS Number

2469-34-3

Molecular Formula

C30H45ClO6

Molecular Weight

537.14 g/mol

AD

Basic Physical Properties

Physical State

Powder

Melting Point

290-292 ºC

Boiling Point

674.1±55.0 °C at 760 mmHg

Flash Point

361.5±31.5 °C

Solubility

DMSO: soluble10mg/mL, clear

Refractive Index

1.591

Vapor Pressure

0.0±4.7 mmHg at 25°C

Specific Rotation

D +19° (c = 0.70 in ethanol)

CC1(CCC2(CCC3=C(C2C1)C(CC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)CCl)C(=O)O)C

InChI

InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1

InChIKey

CWHJIJJSDGEHNS-MYLFLSLOSA-N

LogP

5.488000000000005

Topological Polar Surface Area

115.06 Ų

Hydrogen Bond Donor/Acceptor

4 / 6

Complexity

1040

Safety Information

View Safety Information

Hazard Statement

Storage Conditions

2-8℃

Synonyms & References

English

  • Q-100320
  • 27-Noro-13-ene-23,28-dioic acid, 12-(chloromethyl)-2-beta,3-beta-dihydroxy-
  • BRN 2714357
  • CHEBI:183955
  • (2S,3R,4S,4aR,6aR,8aR,12aS,13S,14aR,14bR)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a,14b-octadecahydropicene-4,8a(1H)-dicarboxylic acid
  • S9095
  • 12-(Chloromethyl)-2b,3b-dihydroxy-27
  • Q27236217
  • 12-(CHLOROMETHYL)-2.BETA.,3.BETA.-DIHYDROXY-27-NOROLEAN-13-ENE-23,28-DIOIC ACID
  • Senegenin
  • 27-Norolean-13-ene-23,28-dioic acid, 12-(chloromethyl)-2,3-dihydroxy-, (2.beta.,3.beta.,4.alpha.,12.alpha.)-
  • CS-0009808
  • MFCD00466906
  • SENEGENIN [MI]
  • AKOS037514836
  • Tenuigenin
  • Senegin
  • CCG-269946
  • Senegenin, >=98% (HPLC)
  • (2S,3R,4S,4AR,6AR,8AS,12AS,13S,14AR,14BR)-13-(CHLOROMETHYL)-2,3-DIHYDROXY-4,6A,11,11,14B-PENTAMETHYL-2,3,4A,5,6,7,8,9,10,12,12A,13,14,14A-TETRADECAHYDRO-1H-PICENE-4,8A-DICARBOXYLIC ACID
  • AC-34916
  • DTXSID90947632
  • 06S1QH951L
  • SCHEMBL4031105
  • HY-N0802
  • 27-Norolean-13-ene-23,28-dioic acid, 12-(chloromethyl)-2,3-dihydroxy-, (2beta,3beta,4alpha,12alpha)-
  • 2469-34-3
  • UNII-06S1QH951L
  • Tenuifolic acid
  • 3-10-00-02482 (Beilstein Handbook Reference)
  • SENEGENIN

MDL Number

MFCD00466906

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