4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol

C31H54O — CID 123827449

IUPAC4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol
SMILESCCCC1(C)C(C2(C)CCC(O)C(C)(C)C2)CC=C2C3C(C)C(C)CCC3(C)CCC21C
InChIInChI=1S/C31H54O/c1-10-15-31(9)24(29(7)17-14-25(32)27(4,5)20-29)12-11-23-26-22(3)21(2)13-16-28(26,6)18-19-30(23,31)8/h11,21-22,24-26,32H,10,12-20H2,1-9H3
InChIKeyGAXOBMJIVQBOBA-UHFFFAOYSA-N
MW442.77 g/mol
LogP8.81
Rot. Bonds3

About 4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol

4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol (PubChem CID 123827449) has the molecular formula C31H54O and a molecular weight of 442.77 g/mol. Its IUPAC name is 4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol
PubChem CID123827449
Molecular FormulaC31H54O
Molecular Weight442.77 g/mol
Exact Mass442.42
IUPAC Name4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol
SMILESCCCC1(C)C(C2(C)CCC(O)C(C)(C)C2)CC=C2C3C(C)C(C)CCC3(C)CCC21C
InChIInChI=1S/C31H54O/c1-10-15-31(9)24(29(7)17-14-25(32)27(4,5)20-29)12-11-23-26-22(3)21(2)13-16-28(26,6)18-19-30(23,31)8/h11,21-22,24-26,32H,10,12-20H2,1-9H3
InChIKeyGAXOBMJIVQBOBA-UHFFFAOYSA-N
XLogP8.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol with MolForge

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Related Compounds

4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-ol
CID 162903797
(6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
CID 129316884
(2R,3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-2,3-diol
CID 91009888
(2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one
CID 118403960
(1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol
CID 162979727
1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol
CID 162979726
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] hexanoate
CID 101117115
(3S,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4-amino-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-2-carboxamide
CID 52916010
(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate
CID 74369062
4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-2,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 162848496
(2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol
CID 144746224
(1R,2R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-10-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
CID 91884842

Frequently Asked Questions

What is the IUPAC name of 4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol?
The IUPAC name of 4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol (CID 123827449) is 4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol.
What is the SMILES notation for 4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol?
The canonical SMILES for 4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol is CCCC1(C)C(C2(C)CCC(O)C(C)(C)C2)CC=C2C3C(C)C(C)CCC3(C)CCC21C.
What is the InChIKey of 4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol?
The InChIKey is GAXOBMJIVQBOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O/c1-10-15-31(9)24(29(7)17-14-25(32)27(4,5)20-29)12-11-23-26-22(3)21(2)13-16-28(26,6)18-19-30(23,31)8/h11,21-22,24-26,32H,10,12-20H2,1-9H3.
What are the key properties of 4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol?
4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol has a molecular weight of 442.77 g/mol, XLogP of 8.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5,6,8a,10a-pentamethyl-1-propyl-3,4b,5,6,7,8,9,10-octahydro-2H-phenanthren-2-yl)-2,2,4-trimethylcyclohexan-1-ol is sourced from PubChem (CID 123827449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).