2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C35H50O7 — CID 162823785

About 2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 162823785) has the molecular formula C35H50O7 and a molecular weight of 582.78 g/mol. Its IUPAC name is 2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: 2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 162823785
• Molecular Formula: C35H50O7
• Molecular Weight: 582.78 g/mol
• Exact Mass: 582.36
• IUPAC Name: 2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES: CC(C)C(C)C1OC1C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12CCc1cccc(O)c1
• InChI: InChI=1S/C35H50O7/c1-19(2)20(3)30-31(42-30)33(5,40)29-11-14-35(41)24-16-26(37)25-17-27(38)28(39)18-32(25,4)23(24)10-13-34(29,35)12-9-21-7-6-8-22(36)15-21/h6-8,15-16,19-20,23,25,27-31,36,38-41H,9-14,17-18H2,1-5H3
• InChIKey: NZEUZMSKWHHQKG-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 130.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.78
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The IUPAC name of 2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 162823785) is 2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

What is the SMILES notation for 2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The canonical SMILES for 2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)C(C)C1OC1C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12CCc1cccc(O)c1.

What is the InChIKey of 2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The InChIKey is NZEUZMSKWHHQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O7/c1-19(2)20(3)30-31(42-30)33(5,40)29-11-14-35(41)24-16-26(37)25-17-27(38)28(39)18-32(25,4)23(24)10-13-34(29,35)12-9-21-7-6-8-22(36)15-21/h6-8,15-16,19-20,23,25,27-31,36,38-41H,9-14,17-18H2,1-5H3.

What are the key properties of 2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 582.78 g/mol, XLogP of 4.32, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 162823785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).