8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one

C30H48O2 — CID 71317623

IUPAC8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one
SMILESC=C1CC2(CO)CCC3C(CCC4C3(C)CCC3C(C)(C)C(=O)CCC34C)C2C(C)C1C
InChIInChI=1S/C30H48O2/c1-18-16-30(17-31)15-10-22-21(26(30)20(3)19(18)2)8-9-24-28(22,6)13-11-23-27(4,5)25(32)12-14-29(23,24)7/h19-24,26,31H,1,8-17H2,2-7H3
InChIKeySKTKWKQBCTYFMA-UHFFFAOYSA-N
MW440.71 g/mol
LogP7.06
Rot. Bonds1

About 8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one

8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one (PubChem CID 71317623) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one.

Molecular Properties

Compound Name8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one
PubChem CID71317623
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one
SMILESC=C1CC2(CO)CCC3C(CCC4C3(C)CCC3C(C)(C)C(=O)CCC34C)C2C(C)C1C
InChIInChI=1S/C30H48O2/c1-18-16-30(17-31)15-10-22-21(26(30)20(3)19(18)2)8-9-24-28(22,6)13-11-23-27(4,5)25(32)12-14-29(23,24)7/h19-24,26,31H,1,8-17H2,2-7H3
InChIKeySKTKWKQBCTYFMA-UHFFFAOYSA-N
XLogP7.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one?
The IUPAC name of 8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one (CID 71317623) is 8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one.
What is the SMILES notation for 8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one?
The canonical SMILES for 8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one is C=C1CC2(CO)CCC3C(CCC4C3(C)CCC3C(C)(C)C(=O)CCC34C)C2C(C)C1C.
What is the InChIKey of 8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one?
The InChIKey is SKTKWKQBCTYFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2/c1-18-16-30(17-31)15-10-22-21(26(30)20(3)19(18)2)8-9-24-28(22,6)13-11-23-27(4,5)25(32)12-14-29(23,24)7/h19-24,26,31H,1,8-17H2,2-7H3.
What are the key properties of 8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one?
8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one has a molecular weight of 440.71 g/mol, XLogP of 7.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one is sourced from PubChem (CID 71317623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).