10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one

C28H44O2 — CID 123845107

IUPAC10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one
SMILESCC1CCC2(C)CCC3(C)C(=CC(=O)C4C3CCC3C(C)(C)C(O)CCC43C)C2C1
InChIInChI=1S/C28H44O2/c1-17-9-11-26(4)13-14-27(5)18-7-8-22-25(2,3)23(30)10-12-28(22,6)24(18)21(29)16-20(27)19(26)15-17/h16-19,22-24,30H,7-15H2,1-6H3
InChIKeyGOJSSFPDRWXYCF-UHFFFAOYSA-N
MW412.66 g/mol
LogP6.57
Rot. Bonds

About 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one

10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one (PubChem CID 123845107) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one.

Molecular Properties

Compound Name10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one
PubChem CID123845107
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one
SMILESCC1CCC2(C)CCC3(C)C(=CC(=O)C4C3CCC3C(C)(C)C(O)CCC43C)C2C1
InChIInChI=1S/C28H44O2/c1-17-9-11-26(4)13-14-27(5)18-7-8-22-25(2,3)23(30)10-12-28(22,6)24(18)21(29)16-20(27)19(26)15-17/h16-19,22-24,30H,7-15H2,1-6H3
InChIKeyGOJSSFPDRWXYCF-UHFFFAOYSA-N
XLogP6.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one 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

10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
CID 146182297
10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
CID 3649554
(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,6bS,8aS,11S,14bS)-11-carboxy-4,4,6b,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71589677
(4aR,6aS,6bR,12aS)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 146158774
(1S,6R,12S,16R,19S)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
CID 5320337
(1S,2R,4aR,6aR,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-1,2,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
CID 162885433
(7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea
CID 123900366
deuterio (4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 164673137
(6aR,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 67197437
(2R,4aR,6aS,6aR,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 170851295
(2S,4aR,6bS,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 16757767
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 18530175

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one?
The IUPAC name of 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one (CID 123845107) is 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one.
What is the SMILES notation for 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one?
The canonical SMILES for 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one is CC1CCC2(C)CCC3(C)C(=CC(=O)C4C3CCC3C(C)(C)C(O)CCC43C)C2C1.
What is the InChIKey of 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one?
The InChIKey is GOJSSFPDRWXYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-17-9-11-26(4)13-14-27(5)18-7-8-22-25(2,3)23(30)10-12-28(22,6)24(18)21(29)16-20(27)19(26)15-17/h16-19,22-24,30H,7-15H2,1-6H3.
What are the key properties of 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one?
10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one has a molecular weight of 412.66 g/mol, XLogP of 6.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-2,3,4,5,6,6a,6b,7,8,8a,10,11,12,14b-tetradecahydro-1H-picen-13-one is sourced from PubChem (CID 123845107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).