4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid

C47H72O12 — CID 157426198

About 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid

4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid (PubChem CID 157426198) has the molecular formula C47H72O12 and a molecular weight of 829.08 g/mol. Its IUPAC name is 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid
• PubChem CID: 157426198
• Molecular Formula: C47H72O12
• Molecular Weight: 829.08 g/mol
• Exact Mass: 828.50
• IUPAC Name: 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid
• SMILES: CCCCCCC/C=C\CCCCCCCCOC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.COC(=O)CCC(=O)O
• InChI: InChI=1S/C42H64O8.C5H8O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-49-37(46)21-22-38(47)50-30-36(45)42(48)26-24-34-33-20-19-31-28-32(43)23-25-40(31,2)39(33)35(44)29-41(34,42)3;1-9-5(8)3-2-4(6)7/h10-11,23,25,28,33-35,39,44,48H,4-9,12-22,24,26-27,29-30H2,1-3H3;2-3H2,1H3,(H,6,7)/b11-10-;/t33-,34-,35-,39+,40-,41-,42-;/m0./s1
• InChIKey: BPZHVYITQMOOLC-ZUPZDVBVSA-N
• XLogP: 8.10
• TPSA: 190.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.08
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid?

The IUPAC name of 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid (CID 157426198) is 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid.

What is the SMILES notation for 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid?

The canonical SMILES for 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid is CCCCCCC/C=C\CCCCCCCCOC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.COC(=O)CCC(=O)O.

What is the InChIKey of 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid?

The InChIKey is BPZHVYITQMOOLC-ZUPZDVBVSA-N. The full InChI is InChI=1S/C42H64O8.C5H8O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-49-37(46)21-22-38(47)50-30-36(45)42(48)26-24-34-33-20-19-31-28-32(43)23-25-40(31,2)39(33)35(44)29-41(34,42)3;1-9-5(8)3-2-4(6)7/h10-11,23,25,28,33-35,39,44,48H,4-9,12-22,24,26-27,29-30H2,1-3H3;2-3H2,1H3,(H,6,7)/b11-10-;/t33-,34-,35-,39+,40-,41-,42-;/m0./s1.

What are the key properties of 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid?

4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid has a molecular weight of 829.08 g/mol, XLogP of 8.10, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 157426198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).