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

C25H40O3 — CID 90391869

IUPAC[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILESC=C[C@@H](C)[C@H]1CCC2C3C[C@H](OC(C)=O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H40O3/c1-6-15(2)19-7-8-20-18-14-23(28-16(3)26)22-13-17(27)9-11-25(22,5)21(18)10-12-24(19,20)4/h6,15,17-23,27H,1,7-14H2,2-5H3/t15-,17-,18?,19-,20?,21?,22+,23+,24-,25-/m1/s1
InChIKeyQEKPVNYUWJUMCT-HXPPYBRWSA-N
MW388.59 g/mol
LogP5.37
Rot. Bonds3

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

[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate (PubChem CID 90391869) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is [(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
PubChem CID90391869
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILESC=C[C@@H](C)[C@H]1CCC2C3C[C@H](OC(C)=O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H40O3/c1-6-15(2)19-7-8-20-18-14-23(28-16(3)26)22-13-17(27)9-11-25(22,5)21(18)10-12-24(19,20)4/h6,15,17-23,27H,1,7-14H2,2-5H3/t15-,17-,18?,19-,20?,21?,22+,23+,24-,25-/m1/s1
InChIKeyQEKPVNYUWJUMCT-HXPPYBRWSA-N
XLogP5.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-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] acetate
CID 101160154
(4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol
CID 123410987
(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 10472702
[(3R,5S,6S,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 88748253
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574650
(3R,6S,9S,14S)-10,13-dimethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 145050975
methyl (4S)-4-[(3S,5S,6S,8R,9R,10R,13R,14S,17R)-3,6-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 11897851
3-(3,6-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)butanoic acid
CID 14312276
(E,4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
CID 11475266
2-[(8R,9S,10S,13S,14S,17R)-3-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]propanal
CID 154098351
[(1R)-1-[(3S,5S,8S,9R,10S,13R,14R,17R)-3-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]ethyl] acetate
CID 125030501

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The IUPAC name of [(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate (CID 90391869) is [(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate.
What is the SMILES notation for [(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The canonical SMILES for [(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate is C=C[C@@H](C)[C@H]1CCC2C3C[C@H](OC(C)=O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The InChIKey is QEKPVNYUWJUMCT-HXPPYBRWSA-N. The full InChI is InChI=1S/C25H40O3/c1-6-15(2)19-7-8-20-18-14-23(28-16(3)26)22-13-17(27)9-11-25(22,5)21(18)10-12-24(19,20)4/h6,15,17-23,27H,1,7-14H2,2-5H3/t15-,17-,18?,19-,20?,21?,22+,23+,24-,25-/m1/s1.
What are the key properties of [(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate has a molecular weight of 388.59 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate is sourced from PubChem (CID 90391869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).