4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol

C30H50O3 — CID 14313580

IUPAC4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol
SMILESCC1(C)CCC2(C)CCC3(C)C(=CC(O)C4(O)C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1
InChIInChI=1S/C30H50O3/c1-24(2)13-14-26(5)15-16-27(6)19(20(26)18-24)17-23(32)30(33)28(7)11-10-22(31)25(3,4)21(28)9-12-29(27,30)8/h17,20-23,31-33H,9-16,18H2,1-8H3
InChIKeyVFENPYHEXWYISF-UHFFFAOYSA-N
MW458.73 g/mol
LogP6.25
Rot. Bonds

About 4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol

4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol (PubChem CID 14313580) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is 4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol.

Molecular Properties

Compound Name4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol
PubChem CID14313580
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol
SMILESCC1(C)CCC2(C)CCC3(C)C(=CC(O)C4(O)C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1
InChIInChI=1S/C30H50O3/c1-24(2)13-14-26(5)15-16-27(6)19(20(26)18-24)17-23(32)30(33)28(7)11-10-22(31)25(3,4)21(28)9-12-29(27,30)8/h17,20-23,31-33H,9-16,18H2,1-8H3
InChIKeyVFENPYHEXWYISF-UHFFFAOYSA-N
XLogP6.25
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol?
The IUPAC name of 4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol (CID 14313580) is 4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol.
What is the SMILES notation for 4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol?
The canonical SMILES for 4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol is CC1(C)CCC2(C)CCC3(C)C(=CC(O)C4(O)C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1.
What is the InChIKey of 4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol?
The InChIKey is VFENPYHEXWYISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O3/c1-24(2)13-14-26(5)15-16-27(6)19(20(26)18-24)17-23(32)30(33)28(7)11-10-22(31)25(3,4)21(28)9-12-29(27,30)8/h17,20-23,31-33H,9-16,18H2,1-8H3.
What are the key properties of 4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol?
4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol has a molecular weight of 458.73 g/mol, XLogP of 6.25, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol is sourced from PubChem (CID 14313580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).