diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate

C31H50O6 — CID 142518276

About diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate

diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate (PubChem CID 142518276) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
• PubChem CID: 142518276
• Molecular Formula: C31H50O6
• Molecular Weight: 518.74 g/mol
• Exact Mass: 518.36
• IUPAC Name: diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
• SMILES: CCOC(=O)C(C[C@@H](C)[C@H]1CC[C@H]2C3C(O)[C@H](CC)C4CC(=O)CCC4(C)[C@H]3CCC12C)C(=O)OCC
• InChI: InChI=1S/C31H50O6/c1-7-20-25-17-19(32)12-14-31(25,6)24-13-15-30(5)22(10-11-23(30)26(24)27(20)33)18(4)16-21(28(34)36-8-2)29(35)37-9-3/h18,20-27,33H,7-17H2,1-6H3/t18-,20-,22-,23+,24+,25?,26?,27?,30?,31?/m1/s1
• InChIKey: SHZFLHBWXSECDO-MTAXRFMASA-N
• XLogP: 5.59
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.74
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

The IUPAC name of diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate (CID 142518276) is diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate.

What is the SMILES notation for diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

The canonical SMILES for diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate is CCOC(=O)C(C[C@@H](C)[C@H]1CC[C@H]2C3C(O)[C@H](CC)C4CC(=O)CCC4(C)[C@H]3CCC12C)C(=O)OCC.

What is the InChIKey of diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

The InChIKey is SHZFLHBWXSECDO-MTAXRFMASA-N. The full InChI is InChI=1S/C31H50O6/c1-7-20-25-17-19(32)12-14-31(25,6)24-13-15-30(5)22(10-11-23(30)26(24)27(20)33)18(4)16-21(28(34)36-8-2)29(35)37-9-3/h18,20-27,33H,7-17H2,1-6H3/t18-,20-,22-,23+,24+,25?,26?,27?,30?,31?/m1/s1.

What are the key properties of diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate has a molecular weight of 518.74 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate is sourced from PubChem (CID 142518276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).