6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid

C34H50O7 — CID 129317251

About 6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid

6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid (PubChem CID 129317251) has the molecular formula C34H50O7 and a molecular weight of 570.77 g/mol. Its IUPAC name is 6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid.

Molecular Properties

• Compound Name: 6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid
• PubChem CID: 129317251
• Molecular Formula: C34H50O7
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.36
• IUPAC Name: 6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid
• SMILES: C=C(C(=O)CC(C)[C@@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(OC(=O)CC(=O)O)C(C)(C)[C@H]1CC3)C(C)C(=O)O
• InChI: InChI=1S/C34H50O7/c1-19(17-25(35)20(2)21(3)30(39)40)22-11-15-34(8)24-9-10-26-31(4,5)27(41-29(38)18-28(36)37)13-14-32(26,6)23(24)12-16-33(22,34)7/h19,21-22,26-27H,2,9-18H2,1,3-8H3,(H,36,37)(H,39,40)/t19?,21?,22-,26+,27?,32+,33+,34-/m0/s1
• InChIKey: LJDYIANNVNRBHB-OFHLCFMDSA-N
• XLogP: 6.99
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid?

The IUPAC name of 6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid (CID 129317251) is 6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid.

What is the SMILES notation for 6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid?

The canonical SMILES for 6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid is C=C(C(=O)CC(C)[C@@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(OC(=O)CC(=O)O)C(C)(C)[C@H]1CC3)C(C)C(=O)O.

What is the InChIKey of 6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid?

The InChIKey is LJDYIANNVNRBHB-OFHLCFMDSA-N. The full InChI is InChI=1S/C34H50O7/c1-19(17-25(35)20(2)21(3)30(39)40)22-11-15-34(8)24-9-10-26-31(4,5)27(41-29(38)18-28(36)37)13-14-32(26,6)23(24)12-16-33(22,34)7/h19,21-22,26-27H,2,9-18H2,1,3-8H3,(H,36,37)(H,39,40)/t19?,21?,22-,26+,27?,32+,33+,34-/m0/s1.

What are the key properties of 6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid?

6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid has a molecular weight of 570.77 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid is sourced from PubChem (CID 129317251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).