6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid

C31H46O8 — CID 162838632

About 6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid

6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid (PubChem CID 162838632) has the molecular formula C31H46O8 and a molecular weight of 546.70 g/mol. Its IUPAC name is 6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid.

Molecular Properties

• Compound Name: 6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid
• PubChem CID: 162838632
• Molecular Formula: C31H46O8
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.32
• IUPAC Name: 6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid
• SMILES: CC(=CC(O)CC(C)C1CC(O)C2(CCO)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O
• InChI: InChI=1S/C31H46O8/c1-16(11-18(33)12-17(2)27(38)39)19-13-24(37)31(9-10-32)26-20(34)14-22-28(3,4)23(36)7-8-29(22,5)25(26)21(35)15-30(19,31)6/h12,16,18-20,22,24,32-34,37H,7-11,13-15H2,1-6H3,(H,38,39)
• InChIKey: JEDUWPFSQPDBJH-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 152.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid?

The IUPAC name of 6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid (CID 162838632) is 6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid.

What is the SMILES notation for 6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid?

The canonical SMILES for 6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid is CC(=CC(O)CC(C)C1CC(O)C2(CCO)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O.

What is the InChIKey of 6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid?

The InChIKey is JEDUWPFSQPDBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O8/c1-16(11-18(33)12-17(2)27(38)39)19-13-24(37)31(9-10-32)26-20(34)14-22-28(3,4)23(36)7-8-29(22,5)25(26)21(35)15-30(19,31)6/h12,16,18-20,22,24,32-34,37H,7-11,13-15H2,1-6H3,(H,38,39).

What are the key properties of 6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid?

6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid has a molecular weight of 546.70 g/mol, XLogP of 3.21, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid is sourced from PubChem (CID 162838632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).