(3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate

C32H52O3 — CID 144983364

IUPAC(3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate
SMILESCC(=O)CC(C)(C)CC(=O)OC1CCC2(C)C(CCC3C4CCC5(C)CCCC5C4CCC32)C1C
InChIInChI=1S/C32H52O3/c1-20(33)18-30(3,4)19-29(34)35-28-14-17-32(6)25(21(28)2)11-9-24-22-13-16-31(5)15-7-8-26(31)23(22)10-12-27(24)32/h21-28H,7-19H2,1-6H3
InChIKeyFLWKVIUNBHMUTG-UHFFFAOYSA-N
MW484.77 g/mol
LogP8.00
Rot. Bonds5

About (3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate

(3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate (PubChem CID 144983364) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is (3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate.

Molecular Properties

Compound Name(3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate
PubChem CID144983364
Molecular FormulaC32H52O3
Molecular Weight484.77 g/mol
Exact Mass484.39
IUPAC Name(3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate
SMILESCC(=O)CC(C)(C)CC(=O)OC1CCC2(C)C(CCC3C4CCC5(C)CCCC5C4CCC32)C1C
InChIInChI=1S/C32H52O3/c1-20(33)18-30(3,4)19-29(34)35-28-14-17-32(6)25(21(28)2)11-9-24-22-13-16-31(5)15-7-8-26(31)23(22)10-12-27(24)32/h21-28H,7-19H2,1-6H3
InChIKeyFLWKVIUNBHMUTG-UHFFFAOYSA-N
XLogP8.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate?
The IUPAC name of (3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate (CID 144983364) is (3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate.
What is the SMILES notation for (3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate?
The canonical SMILES for (3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate is CC(=O)CC(C)(C)CC(=O)OC1CCC2(C)C(CCC3C4CCC5(C)CCCC5C4CCC32)C1C.
What is the InChIKey of (3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate?
The InChIKey is FLWKVIUNBHMUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O3/c1-20(33)18-30(3,4)19-29(34)35-28-14-17-32(6)25(21(28)2)11-9-24-22-13-16-31(5)15-7-8-26(31)23(22)10-12-27(24)32/h21-28H,7-19H2,1-6H3.
What are the key properties of (3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate?
(3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate has a molecular weight of 484.77 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3a,8,11a-trimethyl-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-5-oxohexanoate is sourced from PubChem (CID 144983364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).