(3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol

C27H48O — CID 129174638

IUPAC(3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
SMILESC[C@H](CCC(C)(C)C)[C@H]1CC[C@@H]2C[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@@]21C
InChIInChI=1S/C27H48O/c1-18(11-13-25(2,3)4)23-10-9-20-15-19-7-8-21-16-22(28)12-14-26(21,5)24(19)17-27(20,23)6/h18-24,28H,7-17H2,1-6H3/t18-,19+,20-,21-,22-,23-,24?,26+,27+/m1/s1
InChIKeyWSDUAARKKVEPBN-QGJAPEBDSA-N
MW388.68 g/mol
LogP7.47
Rot. Bonds3

About (3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol

(3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol (PubChem CID 129174638) has the molecular formula C27H48O and a molecular weight of 388.68 g/mol. Its IUPAC name is (3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
PubChem CID129174638
Molecular FormulaC27H48O
Molecular Weight388.68 g/mol
Exact Mass388.37
IUPAC Name(3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
SMILESC[C@H](CCC(C)(C)C)[C@H]1CC[C@@H]2C[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@@]21C
InChIInChI=1S/C27H48O/c1-18(11-13-25(2,3)4)23-10-9-20-15-19-7-8-21-16-22(28)12-14-26(21,5)24(19)17-27(20,23)6/h18-24,28H,7-17H2,1-6H3/t18-,19+,20-,21-,22-,23-,24?,26+,27+/m1/s1
InChIKeyWSDUAARKKVEPBN-QGJAPEBDSA-N
XLogP7.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol with MolForge

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Related Compounds

17-(5-hydroxy-5-methylhexan-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 78091681
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylheptan-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 14213699
(3S,5S,8R,9S,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-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 176746853
(3R,10S,13R)-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-ol
CID 70998507
(3S,5S,10S,13R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424997
(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 151305024
(3S,9S,13R,14S,17R)-17-[(2R)-5-hydroxyhexan-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 163531547
tert-butyl (4R)-4-[(9S)-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]pentanoate
CID 126641144
(3R,5S,8R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-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 125029996
(3R,5R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-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 91750284
(3R,5S)-17-(5,6-dimethylheptan-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 23425988
(3S,8R,10S,13R)-17-[(5R)-5,6-dimethylheptan-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 46783688

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol?
The IUPAC name of (3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol (CID 129174638) is (3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol.
What is the SMILES notation for (3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol?
The canonical SMILES for (3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol is C[C@H](CCC(C)(C)C)[C@H]1CC[C@@H]2C[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@@]21C.
What is the InChIKey of (3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol?
The InChIKey is WSDUAARKKVEPBN-QGJAPEBDSA-N. The full InChI is InChI=1S/C27H48O/c1-18(11-13-25(2,3)4)23-10-9-20-15-19-7-8-21-16-22(28)12-14-26(21,5)24(19)17-27(20,23)6/h18-24,28H,7-17H2,1-6H3/t18-,19+,20-,21-,22-,23-,24?,26+,27+/m1/s1.
What are the key properties of (3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol?
(3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol has a molecular weight of 388.68 g/mol, XLogP of 7.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol is sourced from PubChem (CID 129174638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).