(2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C41H54N2O9 — CID 11636231

About (2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

(2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 11636231) has the molecular formula C41H54N2O9 and a molecular weight of 718.89 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: (2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 11636231
• Molecular Formula: C41H54N2O9
• Molecular Weight: 718.89 g/mol
• Exact Mass: 718.38
• IUPAC Name: (2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)Nc4ccccc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)Nc3ccccc3)[C@]12C
• InChI: InChI=1S/C41H54N2O9/c1-25(15-18-35(45)50-24-36(46)49-4)30-16-17-31-37-32(23-34(41(30,31)3)52-39(48)43-28-13-9-6-10-14-28)40(2)20-19-29(44)21-26(40)22-33(37)51-38(47)42-27-11-7-5-8-12-27/h5-14,25-26,29-34,37,44H,15-24H2,1-4H3,(H,42,47)(H,43,48)/t25-,26+,29-,30-,31+,32+,33-,34+,37+,40+,41-/m1/s1
• InChIKey: RAEPUHJEEUYSFT-IGFSZMBKSA-N
• XLogP: 7.59
• TPSA: 149.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.89
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of (2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 11636231) is (2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for (2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for (2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)Nc4ccccc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)Nc3ccccc3)[C@]12C.

What is the InChIKey of (2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is RAEPUHJEEUYSFT-IGFSZMBKSA-N. The full InChI is InChI=1S/C41H54N2O9/c1-25(15-18-35(45)50-24-36(46)49-4)30-16-17-31-37-32(23-34(41(30,31)3)52-39(48)43-28-13-9-6-10-14-28)40(2)20-19-29(44)21-26(40)22-33(37)51-38(47)42-27-11-7-5-8-12-27/h5-14,25-26,29-34,37,44H,15-24H2,1-4H3,(H,42,47)(H,43,48)/t25-,26+,29-,30-,31+,32+,33-,34+,37+,40+,41-/m1/s1.

What are the key properties of (2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

(2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 718.89 g/mol, XLogP of 7.59, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 11636231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).