2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol

C31H52O2 — CID 21136301

IUPAC2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol
SMILESCC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)C(O)C(O)C4(C)CCC23C)C1(C)C
InChIInChI=1S/C31H52O2/c1-19-12-14-29(7)22(27(19,4)5)13-15-31(9)23(29)11-10-20-21-18-26(2,3)24(32)25(33)28(21,6)16-17-30(20,31)8/h10,19,21-25,32-33H,11-18H2,1-9H3
InChIKeyPIXNAIKXQGKOGG-UHFFFAOYSA-N
MW456.76 g/mol
LogP7.39
Rot. Bonds

About 2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol

2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol (PubChem CID 21136301) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is 2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol.

Molecular Properties

Compound Name2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol
PubChem CID21136301
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Name2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol
SMILESCC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)C(O)C(O)C4(C)CCC23C)C1(C)C
InChIInChI=1S/C31H52O2/c1-19-12-14-29(7)22(27(19,4)5)13-15-31(9)23(29)11-10-20-21-18-26(2,3)24(32)25(33)28(21,6)16-17-30(20,31)8/h10,19,21-25,32-33H,11-18H2,1-9H3
InChIKeyPIXNAIKXQGKOGG-UHFFFAOYSA-N
XLogP7.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol with MolForge

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

Launch Full Analysis

Related Compounds

3,4,4,6a,6b,8a,9,10,11,11,14b-undecamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene
CID 21136302
[(4aS,6aR,6bR,10S,12aS,14bS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methanol
CID 158465853
(2R,3R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
CID 14587365
[(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol
CID 163713869
(4aS,6aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 142319364
(3S,4aS,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
CID 51652145
(3R,4aS,6aR,6bS,8S,8aS,12aS,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
CID 162928195
(3S,6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 6708529
(3R,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 163069302
(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5352060
(3R,3aR,5aS,5bR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 42608300
(3R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162962580

Frequently Asked Questions

What is the IUPAC name of 2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol?
The IUPAC name of 2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol (CID 21136301) is 2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol.
What is the SMILES notation for 2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol?
The canonical SMILES for 2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol is CC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)C(O)C(O)C4(C)CCC23C)C1(C)C.
What is the InChIKey of 2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol?
The InChIKey is PIXNAIKXQGKOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O2/c1-19-12-14-29(7)22(27(19,4)5)13-15-31(9)23(29)11-10-20-21-18-26(2,3)24(32)25(33)28(21,6)16-17-30(20,31)8/h10,19,21-25,32-33H,11-18H2,1-9H3.
What are the key properties of 2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol?
2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol has a molecular weight of 456.76 g/mol, XLogP of 7.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol is sourced from PubChem (CID 21136301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).