4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one

C30H44O3 — CID 634878

IUPAC4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one
SMILESCC1=CC(CC(C)C2CCC3(C)C4=CCC5C(C)(C)C(=O)CCC5(C)C4CCC23C)OC1=O
InChIInChI=1S/C30H44O3/c1-18(16-20-17-19(2)26(32)33-20)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,17-18,20-22,24H,9-16H2,1-7H3
InChIKeyJWBQJSCILWCBJO-UHFFFAOYSA-N
MW452.68 g/mol
LogP7.06
Rot. Bonds3

About 4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one

4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one (PubChem CID 634878) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is 4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one
PubChem CID634878
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one
SMILESCC1=CC(CC(C)C2CCC3(C)C4=CCC5C(C)(C)C(=O)CCC5(C)C4CCC23C)OC1=O
InChIInChI=1S/C30H44O3/c1-18(16-20-17-19(2)26(32)33-20)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,17-18,20-22,24H,9-16H2,1-7H3
InChIKeyJWBQJSCILWCBJO-UHFFFAOYSA-N
XLogP7.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one?
The IUPAC name of 4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one (CID 634878) is 4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one.
What is the SMILES notation for 4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one?
The canonical SMILES for 4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one is CC1=CC(CC(C)C2CCC3(C)C4=CCC5C(C)(C)C(=O)CCC5(C)C4CCC23C)OC1=O.
What is the InChIKey of 4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one?
The InChIKey is JWBQJSCILWCBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O3/c1-18(16-20-17-19(2)26(32)33-20)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,17-18,20-22,24H,9-16H2,1-7H3.
What are the key properties of 4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one?
4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one has a molecular weight of 452.68 g/mol, XLogP of 7.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one is sourced from PubChem (CID 634878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).