8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione

C30H48O3 — CID 78114900

IUPAC8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione
SMILESCC1C(=O)CCC2C1(C)CCC1C2(C)CC(=O)C2(C)C3CC(C)(C)CCC3(CO)CCC12C
InChIInChI=1S/C30H48O3/c1-19-20(32)8-9-21-26(19,4)11-10-22-27(21,5)17-24(33)29(7)23-16-25(2,3)12-14-30(23,18-31)15-13-28(22,29)6/h19,21-23,31H,8-18H2,1-7H3
InChIKeyLARNSLRBVBAUAE-UHFFFAOYSA-N
MW456.71 g/mol
LogP6.61
Rot. Bonds1

About 8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione

8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione (PubChem CID 78114900) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione.

Molecular Properties

Compound Name8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione
PubChem CID78114900
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione
SMILESCC1C(=O)CCC2C1(C)CCC1C2(C)CC(=O)C2(C)C3CC(C)(C)CCC3(CO)CCC12C
InChIInChI=1S/C30H48O3/c1-19-20(32)8-9-21-26(19,4)11-10-22-27(21,5)17-24(33)29(7)23-16-25(2,3)12-14-30(23,18-31)15-13-28(22,29)6/h19,21-23,31H,8-18H2,1-7H3
InChIKeyLARNSLRBVBAUAE-UHFFFAOYSA-N
XLogP6.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione with MolForge

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Related Compounds

(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
(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
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
(4R,4aR,6aS,6aS,6bR,8aS,11R,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162866868
2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162893506
(2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
CID 11845389
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
(4R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14aS,14bR)-10-hydroxy-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162997875
2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid
CID 162900685
(3S,4aR,6aS,6aR,6bS,8aR,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 11877456
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
4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione
CID 162889722

Frequently Asked Questions

What is the IUPAC name of 8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione?
The IUPAC name of 8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione (CID 78114900) is 8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione.
What is the SMILES notation for 8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione?
The canonical SMILES for 8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione is CC1C(=O)CCC2C1(C)CCC1C2(C)CC(=O)C2(C)C3CC(C)(C)CCC3(CO)CCC12C.
What is the InChIKey of 8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione?
The InChIKey is LARNSLRBVBAUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O3/c1-19-20(32)8-9-21-26(19,4)11-10-22-27(21,5)17-24(33)29(7)23-16-25(2,3)12-14-30(23,18-31)15-13-28(22,29)6/h19,21-23,31H,8-18H2,1-7H3.
What are the key properties of 8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione?
8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione has a molecular weight of 456.71 g/mol, XLogP of 6.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione is sourced from PubChem (CID 78114900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).