(3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H46O — CID 125124633

IUPAC(3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC/C(=C/C[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@H](C)C(C)C
InChIInChI=1S/C28H46O/c1-18(2)20(4)19(3)7-8-21-10-12-25-24-11-9-22-17-23(29)13-15-28(22,6)26(24)14-16-27(21,25)5/h7,11,18,20-23,25-26,29H,8-10,12-17H2,1-6H3/b19-7-/t20-,21-,22-,23-,25-,26-,27-,28+/m1/s1
InChIKeyFOYIKCIEUAKDME-ZYBNDPDGSA-N
MW398.68 g/mol
LogP7.55
Rot. Bonds4

About (3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 125124633) has the molecular formula C28H46O and a molecular weight of 398.68 g/mol. Its IUPAC name is (3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID125124633
Molecular FormulaC28H46O
Molecular Weight398.68 g/mol
Exact Mass398.35
IUPAC Name(3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC/C(=C/C[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@H](C)C(C)C
InChIInChI=1S/C28H46O/c1-18(2)20(4)19(3)7-8-21-10-12-25-24-11-9-22-17-23(29)13-15-28(22,6)26(24)14-16-27(21,25)5/h7,11,18,20-23,25-26,29H,8-10,12-17H2,1-6H3/b19-7-/t20-,21-,22-,23-,25-,26-,27-,28+/m1/s1
InChIKeyFOYIKCIEUAKDME-ZYBNDPDGSA-N
XLogP7.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 165358968
(3S,5R,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171042413
(3S,5S,9R,10S,13S,14R,17R)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162959132
(3S,10S,13R)-17-[(2R)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169180151
(3S,5S,9R,10S,13R,14R)-17-[(Z,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91746593
(3R,5S,9S,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7092800
10,13-dimethyl-17-(5-methyl-4-methylidenehexyl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;2-methylpropane
CID 142158678
(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162948478
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66739311
(3R,5R,9S,10S,13S,14S,17S)-17-[(2S,3Z,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125124798
(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46225817
(3S,5S,9R,10S,13R,14R,17R)-17-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162931813

Frequently Asked Questions

What is the IUPAC name of (3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 125124633) is (3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C/C(=C/C[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@H](C)C(C)C.
What is the InChIKey of (3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is FOYIKCIEUAKDME-ZYBNDPDGSA-N. The full InChI is InChI=1S/C28H46O/c1-18(2)20(4)19(3)7-8-21-10-12-25-24-11-9-22-17-23(29)13-15-28(22,6)26(24)14-16-27(21,25)5/h7,11,18,20-23,25-26,29H,8-10,12-17H2,1-6H3/b19-7-/t20-,21-,22-,23-,25-,26-,27-,28+/m1/s1.
What are the key properties of (3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 398.68 g/mol, XLogP of 7.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(Z,4R)-3,4,5-trimethylhex-2-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 125124633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).