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

C31H52O — CID 162903797

IUPAC4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-ol
SMILESCC1CCC2(C)CCC3(C)C(=CCC4C3(C)CCC3(C)C(C)(C)C(O)CCC43C)C2C1C
InChIInChI=1S/C31H52O/c1-20-12-14-27(5)16-17-28(6)22(25(27)21(20)2)10-11-23-29(28,7)18-19-31(9)26(3,4)24(32)13-15-30(23,31)8/h10,20-21,23-25,32H,11-19H2,1-9H3
InChIKeyHFUGNQUAKRXHNV-UHFFFAOYSA-N
MW440.76 g/mol
LogP8.41
Rot. Bonds

About 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

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 (PubChem CID 162903797) has the molecular formula C31H52O and a molecular weight of 440.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-ol
PubChem CID162903797
Molecular FormulaC31H52O
Molecular Weight440.76 g/mol
Exact Mass440.40
IUPAC Name4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-ol
SMILESCC1CCC2(C)CCC3(C)C(=CCC4C3(C)CCC3(C)C(C)(C)C(O)CCC43C)C2C1C
InChIInChI=1S/C31H52O/c1-20-12-14-27(5)16-17-28(6)22(25(27)21(20)2)10-11-23-29(28,7)18-19-31(9)26(3,4)24(32)13-15-30(23,31)8/h10,20-21,23-25,32H,11-19H2,1-9H3
InChIKeyHFUGNQUAKRXHNV-UHFFFAOYSA-N
XLogP8.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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,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
(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
(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
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
(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
(2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid
CID 10321843
[(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,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] acetate
CID 162999315
[(4aR,6aR,6bS,8aR,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] acetate
CID 154790355

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC2(C)CCC3(C)C(=CCC4C3(C)CCC3(C)C(C)(C)C(O)CCC43C)C2C1C.
What is the InChIKey of 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?
The InChIKey is HFUGNQUAKRXHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O/c1-20-12-14-27(5)16-17-28(6)22(25(27)21(20)2)10-11-23-29(28,7)18-19-31(9)26(3,4)24(32)13-15-30(23,31)8/h10,20-21,23-25,32H,11-19H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 440.76 g/mol, XLogP of 8.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162903797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).