[(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate

C29H50O3 — CID 59964645

IUPAC[(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate
SMILESCCCC(C)C1CCC2C3CCC4C[C@@H](OC(=O)C(C)CC)CC[C@]4(C)C3C[C@H](O)[C@]12C
InChIInChI=1S/C29H50O3/c1-7-9-19(4)23-12-13-24-22-11-10-20-16-21(32-27(31)18(3)8-2)14-15-28(20,5)25(22)17-26(30)29(23,24)6/h18-26,30H,7-17H2,1-6H3/t18?,19?,20?,21-,22?,23?,24?,25?,26-,28-,29+/m0/s1
InChIKeyPUQNJHLGUAUFOI-SVEFFFSNSA-N
MW446.72 g/mol
LogP7.01
Rot. Bonds6

About [(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate

[(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate (PubChem CID 59964645) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is [(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate
PubChem CID59964645
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name[(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate
SMILESCCCC(C)C1CCC2C3CCC4C[C@@H](OC(=O)C(C)CC)CC[C@]4(C)C3C[C@H](O)[C@]12C
InChIInChI=1S/C29H50O3/c1-7-9-19(4)23-12-13-24-22-11-10-20-16-21(32-27(31)18(3)8-2)14-15-28(20,5)25(22)17-26(30)29(23,24)6/h18-26,30H,7-17H2,1-6H3/t18?,19?,20?,21-,22?,23?,24?,25?,26-,28-,29+/m0/s1
InChIKeyPUQNJHLGUAUFOI-SVEFFFSNSA-N
XLogP7.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate with MolForge

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Related Compounds

2-cyanoethyl 4-[(10S,13R)-12-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 59957524
[(10S,13R)-17-[5-(2-cyanoethylamino)-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate
CID 59957452
(17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 22895647
ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 122182304
[(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate
CID 59970726
methyl (4R)-4-[(3R,5R,8R,9R,10S,12S,13R,14R,17S)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124915631
4-[(3R,12S)-12-hydroxy-10,13-dimethyl-3-(1,2,2-trimethylcyclopropanecarbonyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163582489
4-[(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-3-prop-2-enoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154428173
(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-(2-methylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 100964586
[12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium
CID 23399601
ethyl 4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 3718364
[(3S,10S,12S,13R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate
CID 59957548

Frequently Asked Questions

What is the IUPAC name of [(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate?
The IUPAC name of [(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate (CID 59964645) is [(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate.
What is the SMILES notation for [(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate?
The canonical SMILES for [(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate is CCCC(C)C1CCC2C3CCC4C[C@@H](OC(=O)C(C)CC)CC[C@]4(C)C3C[C@H](O)[C@]12C.
What is the InChIKey of [(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate?
The InChIKey is PUQNJHLGUAUFOI-SVEFFFSNSA-N. The full InChI is InChI=1S/C29H50O3/c1-7-9-19(4)23-12-13-24-22-11-10-20-16-21(32-27(31)18(3)8-2)14-15-28(20,5)25(22)17-26(30)29(23,24)6/h18-26,30H,7-17H2,1-6H3/t18?,19?,20?,21-,22?,23?,24?,25?,26-,28-,29+/m0/s1.
What are the key properties of [(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate?
[(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate has a molecular weight of 446.72 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate is sourced from PubChem (CID 59964645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).