(1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol

C30H54O — CID 10788786

IUPAC(1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol
SMILESC=CC[C@@H]1C[C@@](C)([C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2CC)CC[C@@H]1O
InChIInChI=1S/C30H54O/c1-8-11-23-20-29(6,18-17-28(23)31)26-16-19-30(7)25(14-15-27(30)24(26)9-2)22(5)13-10-12-21(3)4/h8,21-28,31H,1,9-20H2,2-7H3/t22-,23-,24-,25-,26+,27+,28+,29+,30-/m1/s1
InChIKeyQREJSEAEIARQLJ-UWTSPRHSSA-N
MW430.76 g/mol
LogP8.66
Rot. Bonds9

About (1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol

(1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol (PubChem CID 10788786) has the molecular formula C30H54O and a molecular weight of 430.76 g/mol. Its IUPAC name is (1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol
PubChem CID10788786
Molecular FormulaC30H54O
Molecular Weight430.76 g/mol
Exact Mass430.42
IUPAC Name(1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol
SMILESC=CC[C@@H]1C[C@@](C)([C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2CC)CC[C@@H]1O
InChIInChI=1S/C30H54O/c1-8-11-23-20-29(6,18-17-28(23)31)26-16-19-30(7)25(14-15-27(30)24(26)9-2)22(5)13-10-12-21(3)4/h8,21-28,31H,1,9-20H2,2-7H3/t22-,23-,24-,25-,26+,27+,28+,29+,30-/m1/s1
InChIKeyQREJSEAEIARQLJ-UWTSPRHSSA-N
XLogP8.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.76
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol with MolForge

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Related Compounds

(3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10455180
(3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10411861
(1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene
CID 144759364
(8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 57321647
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
(4S,5R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 45044284
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630
(7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 15293082
(5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 12724566
[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-4-(hydroxymethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methanol
CID 158187297
(5R,7R,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 125030036
(2S,8R,9S,10S,13R,14S,17R)-2-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 86698320

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol?
The IUPAC name of (1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol (CID 10788786) is (1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol.
What is the SMILES notation for (1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol?
The canonical SMILES for (1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol is C=CC[C@@H]1C[C@@](C)([C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2CC)CC[C@@H]1O.
What is the InChIKey of (1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol?
The InChIKey is QREJSEAEIARQLJ-UWTSPRHSSA-N. The full InChI is InChI=1S/C30H54O/c1-8-11-23-20-29(6,18-17-28(23)31)26-16-19-30(7)25(14-15-27(30)24(26)9-2)22(5)13-10-12-21(3)4/h8,21-28,31H,1,9-20H2,2-7H3/t22-,23-,24-,25-,26+,27+,28+,29+,30-/m1/s1.
What are the key properties of (1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol?
(1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol has a molecular weight of 430.76 g/mol, XLogP of 8.66, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-4-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-2-prop-2-enylcyclohexan-1-ol is sourced from PubChem (CID 10788786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).