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

C30H50O — CID 162979726

IUPAC1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol
SMILESCC1CCC2(C)CCC3(C)C(=CCC4C5C(C)CC(O)C(C)(C)C5CCC43C)C2C1C
InChIInChI=1S/C30H50O/c1-18-11-13-28(6)15-16-30(8)23(26(28)20(18)3)10-9-22-25-19(2)17-24(31)27(4,5)21(25)12-14-29(22,30)7/h10,18-22,24-26,31H,9,11-17H2,1-8H3
InChIKeyMWVUTHMIFHYXNW-UHFFFAOYSA-N
MW426.73 g/mol
LogP7.88
Rot. Bonds

About 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

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 (PubChem CID 162979726) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol
PubChem CID162979726
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol
SMILESCC1CCC2(C)CCC3(C)C(=CCC4C5C(C)CC(O)C(C)(C)C5CCC43C)C2C1C
InChIInChI=1S/C30H50O/c1-18-11-13-28(6)15-16-30(8)23(26(28)20(18)3)10-9-22-25-19(2)17-24(31)27(4,5)21(25)12-14-29(22,30)7/h10,18-22,24-26,31H,9,11-17H2,1-8H3
InChIKeyMWVUTHMIFHYXNW-UHFFFAOYSA-N
XLogP7.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
(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
[(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
(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
[(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
2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid
CID 175121078
(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
phenyl 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-3-carboxylate
CID 162983515
phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-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-3-carboxylate
CID 162983516

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC2(C)CCC3(C)C(=CCC4C5C(C)CC(O)C(C)(C)C5CCC43C)C2C1C.
What is the InChIKey of 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?
The InChIKey is MWVUTHMIFHYXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O/c1-18-11-13-28(6)15-16-30(8)23(26(28)20(18)3)10-9-22-25-19(2)17-24(31)27(4,5)21(25)12-14-29(22,30)7/h10,18-22,24-26,31H,9,11-17H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 426.73 g/mol, XLogP of 7.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162979726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).