(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol

C29H48O — CID 164550770

IUPAC(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol
SMILESC=CC(=CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4(O)CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C29H48O/c1-7-22(20(2)3)11-10-21(4)24-12-13-25-23-14-19-29(30)17-9-8-16-28(29,6)26(23)15-18-27(24,25)5/h7,11,20-21,23-26,30H,1,8-10,12-19H2,2-6H3/t21-,23+,24-,25+,26+,27-,28-,29?/m1/s1
InChIKeyRIVFEOLTFROSFY-HYHTUSMQSA-N
MW412.70 g/mol
LogP7.94
Rot. Bonds5

About (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol (PubChem CID 164550770) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol
PubChem CID164550770
Molecular FormulaC29H48O
Molecular Weight412.70 g/mol
Exact Mass412.37
IUPAC Name(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol
SMILESC=CC(=CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4(O)CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C29H48O/c1-7-22(20(2)3)11-10-21(4)24-12-13-25-23-14-19-29(30)17-9-8-16-28(29,6)26(23)15-18-27(24,25)5/h7,11,20-21,23-26,30H,1,8-10,12-19H2,2-6H3/t21-,23+,24-,25+,26+,27-,28-,29?/m1/s1
InChIKeyRIVFEOLTFROSFY-HYHTUSMQSA-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': 'polyene', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol with MolForge

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Related Compounds

(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101372233
(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 129270470
(4R)-4-[(5S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 143398918
[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhepta-1,3-dien-1-ol
CID 174680108
(1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol
CID 125030816
17-[(2R)-hex-5-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
CID 145429421
(8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 57370943
(5R,6S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,6-diol
CID 11906037
(6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-ol
CID 141445319
(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91739043
2-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-ol
CID 21263896

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol (CID 164550770) is (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol is C=CC(=CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4(O)CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol?
The InChIKey is RIVFEOLTFROSFY-HYHTUSMQSA-N. The full InChI is InChI=1S/C29H48O/c1-7-22(20(2)3)11-10-21(4)24-12-13-25-23-14-19-29(30)17-9-8-16-28(29,6)26(23)15-18-27(24,25)5/h7,11,20-21,23-26,30H,1,8-10,12-19H2,2-6H3/t21-,23+,24-,25+,26+,27-,28-,29?/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol?
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-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 (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol is sourced from PubChem (CID 164550770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).