6-[7,15-dihydroxy-4,10,13,14-tetramethyl-4-(3-methylbutyl)-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

C34H52O7 — CID 163100871

About 6-[7,15-dihydroxy-4,10,13,14-tetramethyl-4-(3-methylbutyl)-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-4,10,13,14-tetramethyl-4-(3-methylbutyl)-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 163100871) has the molecular formula C34H52O7 and a molecular weight of 572.78 g/mol. Its IUPAC name is 6-[7,15-dihydroxy-4,10,13,14-tetramethyl-4-(3-methylbutyl)-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-4,10,13,14-tetramethyl-4-(3-methylbutyl)-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: 163100871
• Molecular Formula: C34H52O7
• Molecular Weight: 572.78 g/mol
• Exact Mass: 572.37
• IUPAC Name: 6-[7,15-dihydroxy-4,10,13,14-tetramethyl-4-(3-methylbutyl)-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(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(CCC(C)C)C1CC3O)C(=O)O
• InChI: InChI=1S/C34H52O7/c1-18(2)9-11-31(5)25-16-23(36)29-28(32(25,6)12-10-26(31)38)24(37)17-33(7)22(15-27(39)34(29,33)8)19(3)13-21(35)14-20(4)30(40)41/h14,18-19,21-23,25,27,35-36,39H,9-13,15-17H2,1-8H3,(H,40,41)
• InChIKey: XKMHVMGSXYJFCA-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 132.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.78
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-4,10,13,14-tetramethyl-4-(3-methylbutyl)-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-4,10,13,14-tetramethyl-4-(3-methylbutyl)-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 163100871) is 6-[7,15-dihydroxy-4,10,13,14-tetramethyl-4-(3-methylbutyl)-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-4,10,13,14-tetramethyl-4-(3-methylbutyl)-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-4,10,13,14-tetramethyl-4-(3-methylbutyl)-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(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(CCC(C)C)C1CC3O)C(=O)O.

What is the InChIKey of 6-[7,15-dihydroxy-4,10,13,14-tetramethyl-4-(3-methylbutyl)-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 XKMHVMGSXYJFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O7/c1-18(2)9-11-31(5)25-16-23(36)29-28(32(25,6)12-10-26(31)38)24(37)17-33(7)22(15-27(39)34(29,33)8)19(3)13-21(35)14-20(4)30(40)41/h14,18-19,21-23,25,27,35-36,39H,9-13,15-17H2,1-8H3,(H,40,41).

What are the key properties of 6-[7,15-dihydroxy-4,10,13,14-tetramethyl-4-(3-methylbutyl)-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-4,10,13,14-tetramethyl-4-(3-methylbutyl)-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 572.78 g/mol, XLogP of 5.26, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7,15-dihydroxy-4,10,13,14-tetramethyl-4-(3-methylbutyl)-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 163100871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).