(4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol

C29H48O2 — CID 162968003

IUPAC(4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol
SMILESCC1(C)CC[C@]2(O)CC[C@]3(C)C(=C(O)C[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C29H48O2/c1-24(2)13-15-29(31)16-14-28(7)23(19(29)18-24)20(30)17-22-26(5)11-8-10-25(3,4)21(26)9-12-27(22,28)6/h19,21-22,30-31H,8-18H2,1-7H3/t19-,21-,22+,26-,27+,28+,29-/m0/s1
InChIKeyNICCBUMXGAHGGH-VMNJZLRASA-N
MW428.70 g/mol
LogP7.81
Rot. Bonds

About (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol

(4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol (PubChem CID 162968003) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol
PubChem CID162968003
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name(4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol
SMILESCC1(C)CC[C@]2(O)CC[C@]3(C)C(=C(O)C[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C29H48O2/c1-24(2)13-15-29(31)16-14-28(7)23(19(29)18-24)20(30)17-22-26(5)11-8-10-25(3,4)21(26)9-12-27(22,28)6/h19,21-22,30-31H,8-18H2,1-7H3/t19-,21-,22+,26-,27+,28+,29-/m0/s1
InChIKeyNICCBUMXGAHGGH-VMNJZLRASA-N
XLogP7.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol?
The IUPAC name of (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol (CID 162968003) is (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol.
What is the SMILES notation for (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol?
The canonical SMILES for (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol is CC1(C)CC[C@]2(O)CC[C@]3(C)C(=C(O)C[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol?
The InChIKey is NICCBUMXGAHGGH-VMNJZLRASA-N. The full InChI is InChI=1S/C29H48O2/c1-24(2)13-15-29(31)16-14-28(7)23(19(29)18-24)20(30)17-22-26(5)11-8-10-25(3,4)21(26)9-12-27(22,28)6/h19,21-22,30-31H,8-18H2,1-7H3/t19-,21-,22+,26-,27+,28+,29-/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol?
(4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol has a molecular weight of 428.70 g/mol, XLogP of 7.81, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol is sourced from PubChem (CID 162968003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).