(5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol

C26H48O2 — CID 170254706

IUPAC(5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol
SMILESCC[C@H](O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(C)(C)O)CC[C@@H]23)[C@H]1C
InChIInChI=1S/C26H48O2/c1-7-20(27)16-19-8-9-22-21(18(19)3)13-15-26(6)23(10-11-24(22)26)17(2)12-14-25(4,5)28/h17-24,27-28H,7-16H2,1-6H3/t17-,18+,19+,20+,21-,22-,23-,24+,26-/m1/s1
InChIKeyGDAGICMKTJHPJP-BSESVVOXSA-N
MW392.67 g/mol
LogP6.44
Rot. Bonds7

About (5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol

(5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol (PubChem CID 170254706) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is (5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol.

Molecular Properties

Compound Name(5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol
PubChem CID170254706
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name(5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol
SMILESCC[C@H](O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(C)(C)O)CC[C@@H]23)[C@H]1C
InChIInChI=1S/C26H48O2/c1-7-20(27)16-19-8-9-22-21(18(19)3)13-15-26(6)23(10-11-24(22)26)17(2)12-14-25(4,5)28/h17-24,27-28H,7-16H2,1-6H3/t17-,18+,19+,20+,21-,22-,23-,24+,26-/m1/s1
InChIKeyGDAGICMKTJHPJP-BSESVVOXSA-N
XLogP6.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol with MolForge

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Related Compounds

(5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 144728554
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
(5R)-2-methyl-5-[(3S,10R,13R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-ol
CID 144728592
(3R,5S,10S,13R,17R)-3-(fluoromethyl)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 89434221
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 89434227
(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-hexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9R,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162264900
(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
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71509965
(3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71509104
(1S,2S,5R,8S,11R,12S,15R,16R)-5-ethyl-2,16-dimethyl-15-[(2R,5R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecan-5-ol
CID 167490583
(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
acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 144551991

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol?
The IUPAC name of (5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol (CID 170254706) is (5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol.
What is the SMILES notation for (5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol?
The canonical SMILES for (5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol is CC[C@H](O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(C)(C)O)CC[C@@H]23)[C@H]1C.
What is the InChIKey of (5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol?
The InChIKey is GDAGICMKTJHPJP-BSESVVOXSA-N. The full InChI is InChI=1S/C26H48O2/c1-7-20(27)16-19-8-9-22-21(18(19)3)13-15-26(6)23(10-11-24(22)26)17(2)12-14-25(4,5)28/h17-24,27-28H,7-16H2,1-6H3/t17-,18+,19+,20+,21-,22-,23-,24+,26-/m1/s1.
What are the key properties of (5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol?
(5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol has a molecular weight of 392.67 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol is sourced from PubChem (CID 170254706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).