8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione

C29H44O3 — CID 131751856

IUPAC8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione
SMILESCC1(C)CCC2(O)C(=O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C29H44O3/c1-24(2)14-15-29(32)19(16-24)18-8-9-21-26(5)12-11-22(30)25(3,4)20(26)10-13-27(21,6)28(18,7)17-23(29)31/h8,19-21,32H,9-17H2,1-7H3
InChIKeyMIXYQNXUKFPGRJ-UHFFFAOYSA-N
MW440.67 g/mol
LogP6.28
Rot. Bonds

About 8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione

8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione (PubChem CID 131751856) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is 8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione.

Molecular Properties

Compound Name8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione
PubChem CID131751856
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione
SMILESCC1(C)CCC2(O)C(=O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C29H44O3/c1-24(2)14-15-29(32)19(16-24)18-8-9-21-26(5)12-11-22(30)25(3,4)20(26)10-13-27(21,6)28(18,7)17-23(29)31/h8,19-21,32H,9-17H2,1-7H3
InChIKeyMIXYQNXUKFPGRJ-UHFFFAOYSA-N
XLogP6.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione?
The IUPAC name of 8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione (CID 131751856) is 8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione.
What is the SMILES notation for 8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione?
The canonical SMILES for 8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione is CC1(C)CCC2(O)C(=O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1.
What is the InChIKey of 8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione?
The InChIKey is MIXYQNXUKFPGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O3/c1-24(2)14-15-29(32)19(16-24)18-8-9-21-26(5)12-11-22(30)25(3,4)20(26)10-13-27(21,6)28(18,7)17-23(29)31/h8,19-21,32H,9-17H2,1-7H3.
What are the key properties of 8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione?
8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione has a molecular weight of 440.67 g/mol, XLogP of 6.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione is sourced from PubChem (CID 131751856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).