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

C31H50O5 — CID 121431658

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

ethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 121431658) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is ethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 121431658
• Molecular Formula: C31H50O5
• Molecular Weight: 502.74 g/mol
• Exact Mass: 502.37
• IUPAC Name: ethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CCOC(=O)CC[C@@H](C)C1CCC2C3C(=O)CC4C[C@H](OC5CCCCO5)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C31H50O5/c1-5-34-27(33)12-9-20(2)23-10-11-24-29-25(14-16-31(23,24)4)30(3)15-13-22(18-21(30)19-26(29)32)36-28-8-6-7-17-35-28/h20-25,28-29H,5-19H2,1-4H3/t20-,21?,22-,23?,24?,25?,28?,29?,30+,31-/m1/s1
• InChIKey: QGTGJUSXZBDMJL-GQVBNGOOSA-N
• XLogP: 6.72
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.74
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 121431658) is ethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

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

The canonical SMILES for ethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CCOC(=O)CC[C@@H](C)C1CCC2C3C(=O)CC4C[C@H](OC5CCCCO5)CC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is QGTGJUSXZBDMJL-GQVBNGOOSA-N. The full InChI is InChI=1S/C31H50O5/c1-5-34-27(33)12-9-20(2)23-10-11-24-29-25(14-16-31(23,24)4)30(3)15-13-22(18-21(30)19-26(29)32)36-28-8-6-7-17-35-28/h20-25,28-29H,5-19H2,1-4H3/t20-,21?,22-,23?,24?,25?,28?,29?,30+,31-/m1/s1.

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

ethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 502.74 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 121431658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).