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

C31H50O — CID 162848496

IUPAC4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-2,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one
SMILESCC1CCC2(C)CCC3(C)C(=CCC4C3(C)CCC3(C)C(C)(C)C(=O)CCC43C)C2C1C
InChIInChI=1S/C31H50O/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/h10,20-21,23,25H,11-19H2,1-9H3
InChIKeyATPJJOHIZFQKOA-UHFFFAOYSA-N
MW438.74 g/mol
LogP8.62
Rot. Bonds

About 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

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 (PubChem CID 162848496) has the molecular formula C31H50O and a molecular weight of 438.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-2,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one
PubChem CID162848496
Molecular FormulaC31H50O
Molecular Weight438.74 g/mol
Exact Mass438.39
IUPAC Name4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-2,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one
SMILESCC1CCC2(C)CCC3(C)C(=CCC4C3(C)CCC3(C)C(C)(C)C(=O)CCC43C)C2C1C
InChIInChI=1S/C31H50O/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/h10,20-21,23,25H,11-19H2,1-9H3
InChIKeyATPJJOHIZFQKOA-UHFFFAOYSA-N
XLogP8.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 58.62
H-Bond Donors ≤ 50
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-2,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-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

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
(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
(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
[(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
[(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
[(3R,4R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 24873472
(1R,2S,4aR,6aS,6aR,6bS,8aS,12aS,14bR)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 154828496
(3R,4R,4aS,6aR,6bS,8aR,11R,12R,12aR,14aR,14bS)-3-acetyloxy-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-4-carboxylic acid
CID 124859337
(3S,4S,4aR,6aS,6bS,8aS,11S,12R,12aR,14aS,14bR)-3-acetyloxy-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-4-carboxylic acid
CID 97046627
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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-2,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one?
The InChIKey is ATPJJOHIZFQKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O/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/h10,20-21,23,25H,11-19H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 438.74 g/mol, XLogP of 8.62, 0 rotatable bonds, 0 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-2,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one is sourced from PubChem (CID 162848496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).