(3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H48O — CID 162860702

IUPAC(3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@H](C=C[C@@H](C)[C@H]1CC2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1)C(C)C
InChIInChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)22-16-27-25-11-10-23-17-24(30)12-15-29(23,6)26(25)13-14-28(27,5)18-22/h8-9,19-24,26,30H,7,10-18H2,1-6H3/t20-,21-,22+,23+,24+,26+,28-,29+/m1/s1
InChIKeyKCJIRIALUVVFBL-JSKJNKGGSA-N
MW412.70 g/mol
LogP7.94
Rot. Bonds5

About (3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 162860702) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is (3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID162860702
Molecular FormulaC29H48O
Molecular Weight412.70 g/mol
Exact Mass412.37
IUPAC Name(3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@H](C=C[C@@H](C)[C@H]1CC2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1)C(C)C
InChIInChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)22-16-27-25-11-10-23-17-24(30)12-15-29(23,6)26(25)13-14-28(27,5)18-22/h8-9,19-24,26,30H,7,10-18H2,1-6H3/t20-,21-,22+,23+,24+,26+,28-,29+/m1/s1
InChIKeyKCJIRIALUVVFBL-JSKJNKGGSA-N
XLogP7.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(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
(3R,5R,8R,9S,10S,13S,14R,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-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-ol
CID 124901695
(3S,10S,13R)-17-[(E,5S)-5-ethyl-6-methylhept-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-ol
CID 70888006
(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-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-ol
CID 163001940
(3S,9R,10S,13S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 101220308
(3S,9R,10S,13R,17R)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57377680
(3R,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166155048
(3R,5S,9R,10S,13S,17S)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125030030
ethane;17-[(E,2R)-5-ethyl-6-methylhept-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-ol;2-methylpropane;propane
CID 142022515
(3S,5R,10S,13R,17R)-17-[(E)-5-ethyl-6-methylhept-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]phenanthrene-3,7-diol
CID 158665513
(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-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 90138955

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 162860702) is (3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@H](C=C[C@@H](C)[C@H]1CC2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1)C(C)C.
What is the InChIKey of (3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is KCJIRIALUVVFBL-JSKJNKGGSA-N. The full InChI is InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)22-16-27-25-11-10-23-17-24(30)12-15-29(23,6)26(25)13-14-28(27,5)18-22/h8-9,19-24,26,30H,7,10-18H2,1-6H3/t20-,21-,22+,23+,24+,26+,28-,29+/m1/s1.
What are the key properties of (3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 412.70 g/mol, XLogP of 7.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9R,10S,13R,16R)-16-[(2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 162860702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).