4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one

C27H42O — CID 171647947

IUPAC4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one
SMILESCC1=C2CCC3C(C)(CCC4C5CC(C)CCC5(C)CCC43C)C2CCC1=O
InChIInChI=1S/C27H42O/c1-17-10-12-25(3)14-15-27(5)21(22(25)16-17)11-13-26(4)20-7-8-23(28)18(2)19(20)6-9-24(26)27/h17,20-22,24H,6-16H2,1-5H3
InChIKeyPRWDOUUQAOJSNJ-UHFFFAOYSA-N
MW382.63 g/mol
LogP7.35
Rot. Bonds

About 4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one

4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one (PubChem CID 171647947) has the molecular formula C27H42O and a molecular weight of 382.63 g/mol. Its IUPAC name is 4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one.

Molecular Properties

Compound Name4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one
PubChem CID171647947
Molecular FormulaC27H42O
Molecular Weight382.63 g/mol
Exact Mass382.32
IUPAC Name4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one
SMILESCC1=C2CCC3C(C)(CCC4C5CC(C)CCC5(C)CCC43C)C2CCC1=O
InChIInChI=1S/C27H42O/c1-17-10-12-25(3)14-15-27(5)21(22(25)16-17)11-13-26(4)20-7-8-23(28)18(2)19(20)6-9-24(26)27/h17,20-22,24H,6-16H2,1-5H3
InChIKeyPRWDOUUQAOJSNJ-UHFFFAOYSA-N
XLogP7.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one?
The IUPAC name of 4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one (CID 171647947) is 4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one.
What is the SMILES notation for 4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one?
The canonical SMILES for 4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one is CC1=C2CCC3C(C)(CCC4C5CC(C)CCC5(C)CCC43C)C2CCC1=O.
What is the InChIKey of 4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one?
The InChIKey is PRWDOUUQAOJSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O/c1-17-10-12-25(3)14-15-27(5)21(22(25)16-17)11-13-26(4)20-7-8-23(28)18(2)19(20)6-9-24(26)27/h17,20-22,24H,6-16H2,1-5H3.
What are the key properties of 4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one?
4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one has a molecular weight of 382.63 g/mol, XLogP of 7.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one is sourced from PubChem (CID 171647947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).