3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol

C27H48O2 — CID 125036192

IUPAC3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C(CO)[C@](C)(CCCO)[C@H]3CC[C@]21C
InChIInChI=1S/C27H48O2/c1-19(2)8-6-9-20(3)23-12-13-24-22-11-10-21(18-29)26(4,15-7-17-28)25(22)14-16-27(23,24)5/h10,19-20,22-25,28-29H,6-9,11-18H2,1-5H3/t20-,22-,23-,24+,25-,26-,27-/m0/s1
InChIKeyUXVVJRAORJQTJX-YDHZLJAISA-N
MW404.68 g/mol
LogP6.61
Rot. Bonds9

About 3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol

3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol (PubChem CID 125036192) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is 3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol
PubChem CID125036192
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C(CO)[C@](C)(CCCO)[C@H]3CC[C@]21C
InChIInChI=1S/C27H48O2/c1-19(2)8-6-9-20(3)23-12-13-24-22-11-10-21(18-29)26(4,15-7-17-28)25(22)14-16-27(23,24)5/h10,19-20,22-25,28-29H,6-9,11-18H2,1-5H3/t20-,22-,23-,24+,25-,26-,27-/m0/s1
InChIKeyUXVVJRAORJQTJX-YDHZLJAISA-N
XLogP6.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol with MolForge

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Related Compounds

(3aR,6R)-6,7-diethyl-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
CID 145361419
3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
CID 91266956
(3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid
CID 169437208
8-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octan-1-ol
CID 67956785
8-[[(8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octan-1-ol
CID 121298106
4-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol
CID 70876511
(3S,4S,8S,9S,10R,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162878179
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octacosan-1-ol
CID 175140985
2-[[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 99574416
2-[[(3S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 148672356
(3S,8S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171817101
(3S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171764280

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol?
The IUPAC name of 3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol (CID 125036192) is 3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol.
What is the SMILES notation for 3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol?
The canonical SMILES for 3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C(CO)[C@](C)(CCCO)[C@H]3CC[C@]21C.
What is the InChIKey of 3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol?
The InChIKey is UXVVJRAORJQTJX-YDHZLJAISA-N. The full InChI is InChI=1S/C27H48O2/c1-19(2)8-6-9-20(3)23-12-13-24-22-11-10-21(18-29)26(4,15-7-17-28)25(22)14-16-27(23,24)5/h10,19-20,22-25,28-29H,6-9,11-18H2,1-5H3/t20-,22-,23-,24+,25-,26-,27-/m0/s1.
What are the key properties of 3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol?
3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol has a molecular weight of 404.68 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol is sourced from PubChem (CID 125036192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).