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

C30H50O — CID 162844474

IUPAC4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one
SMILESCC1C(=O)CCC2(C)C3CCC4(C)C5CC(C)(C)CCC5(C)CCC4(C)C3CCC12C
InChIInChI=1S/C30H50O/c1-20-23(31)11-14-28(6)21-10-13-30(8)24-19-25(2,3)15-16-26(24,4)17-18-29(30,7)22(21)9-12-27(20,28)5/h20-22,24H,9-19H2,1-8H3
InChIKeyYFKBKEUBAZXAGG-UHFFFAOYSA-N
MW426.73 g/mol
LogP8.46
Rot. Bonds

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

4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one (PubChem CID 162844474) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is 4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one.

Molecular Properties

Compound Name4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one
PubChem CID162844474
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one
SMILESCC1C(=O)CCC2(C)C3CCC4(C)C5CC(C)(C)CCC5(C)CCC4(C)C3CCC12C
InChIInChI=1S/C30H50O/c1-20-23(31)11-14-28(6)21-10-13-30(8)24-19-25(2,3)15-16-26(24,4)17-18-29(30,7)22(21)9-12-27(20,28)5/h20-22,24H,9-19H2,1-8H3
InChIKeyYFKBKEUBAZXAGG-UHFFFAOYSA-N
XLogP8.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

(2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-2,4a,6a,8a,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,9,11,12,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde
CID 163011728
(4S,4aS,6aR,6aR,6bR,8aS,12aR,14aR,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 124784535
4,6a,6b,8a,11,11,14a-heptamethyl-3-oxo-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
CID 587581
13b-hydroxy-3,3a,5b,7a,10,10,11b,13a-octamethyl-3,4,5,5a,6,7,8,9,11,11a,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-2-one
CID 78144390
(4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one
CID 14466943
13-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162908987
bis((4R,4aS,6aS,6aS,6bS,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one);methane;methyl (4aS,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bS)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 157285340
4-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene-3,6-dione
CID 162968674
4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carboxylic acid
CID 592046
(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione
CID 162981585
[(3S,4R,4aR,6aR,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6a,6b,8a,11,11,14b-nonamethyl-2,3,4,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 163066432
(4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydropicen-3-one
CID 50900325

Frequently Asked Questions

What is the IUPAC name of 4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one?
The IUPAC name of 4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one (CID 162844474) is 4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one.
What is the SMILES notation for 4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one?
The canonical SMILES for 4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one is CC1C(=O)CCC2(C)C3CCC4(C)C5CC(C)(C)CCC5(C)CCC4(C)C3CCC12C.
What is the InChIKey of 4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one?
The InChIKey is YFKBKEUBAZXAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O/c1-20-23(31)11-14-28(6)21-10-13-30(8)24-19-25(2,3)15-16-26(24,4)17-18-29(30,7)22(21)9-12-27(20,28)5/h20-22,24H,9-19H2,1-8H3.
What are the key properties of 4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one?
4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one has a molecular weight of 426.73 g/mol, XLogP of 8.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one is sourced from PubChem (CID 162844474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).