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Also known as: 145163-97-9, (3s,8s,9s,10r,13r,14s,17r)-17-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one, Stigmast-5-en-7-one, 3-hydroxy-, (3beta,24s)-, Zinc38191949, (24s)-3beta-hydroxystigmast-5-en-7-one, Stigmast-5-en-7-one,3-hydroxy-,(3b,24s)-

Molecular Formula

C₂₉H₄₈O₂

Molecular Weight

428.7 g/mol

InChI Key

ICFXJOAKQGDRCT-HPYBIPJLSA-N

(1R,3aS,3bS,7S,9aR,9bS,11aR)-1-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-4-one is a natural product found in Melilotus messanensis, Beilschmiedia erythrophloia, and other organisms with data available.

1 2D Structure

CAS 145163-97-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

2.1.2 InChI

InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20+,22+,23-,24+,25+,27+,28+,29-/m1/s1

2.1.3 InChI Key

ICFXJOAKQGDRCT-HPYBIPJLSA-N

2.1.4 Canonical SMILES

CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C

2.1.5 Isomeric SMILES

CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 145163-97-9

2. (3s,8s,9s,10r,13r,14s,17r)-17-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

3. Stigmast-5-en-7-one, 3-hydroxy-, (3beta,24s)-

4. Zinc38191949

5. (24s)-3beta-hydroxystigmast-5-en-7-one

6. Stigmast-5-en-7-one,3-hydroxy-,(3b,24s)-

2.3 Create Date

2006-07-14

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₄₈O₂
Molecular Weight	428.7 g/mol
XLogP3	8.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	428.365430770 g/mol
Monoisotopic Mass	428.365430770 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	708
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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