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

C37H54N2O9 — CID 11006888

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

methyl (4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylcarbamoylamino)propoxy]carbonyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 11006888) has the molecular formula C37H54N2O9 and a molecular weight of 670.84 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylcarbamoylamino)propoxy]carbonyloxy-10,13-dimethyl-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: methyl (4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylcarbamoylamino)propoxy]carbonyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 11006888
• Molecular Formula: C37H54N2O9
• Molecular Weight: 670.84 g/mol
• Exact Mass: 670.38
• IUPAC Name: methyl (4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylcarbamoylamino)propoxy]carbonyloxy-10,13-dimethyl-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)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)OC[C@H](NC(=O)Nc5ccccc5)C(=O)OC)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
• InChI: InChI=1S/C37H54N2O9/c1-22(11-16-32(41)45-4)27-14-15-28-26-13-12-23-19-25(17-18-36(23,2)29(26)20-31(40)37(27,28)3)48-35(44)47-21-30(33(42)46-5)39-34(43)38-24-9-7-6-8-10-24/h6-10,22-23,25-31,40H,11-21H2,1-5H3,(H2,38,39,43)/t22-,23+,25+,26+,27-,28+,29+,30+,31-,36+,37-/m1/s1
• InChIKey: HFMJNAPABAYYTD-YXRWJTQISA-N
• XLogP: 6.09
• TPSA: 149.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.84
LogP ≤ 5	6.09
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 methyl (4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylcarbamoylamino)propoxy]carbonyloxy-10,13-dimethyl-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 methyl (4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylcarbamoylamino)propoxy]carbonyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 11006888) is methyl (4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylcarbamoylamino)propoxy]carbonyloxy-10,13-dimethyl-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 methyl (4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylcarbamoylamino)propoxy]carbonyloxy-10,13-dimethyl-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 methyl (4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylcarbamoylamino)propoxy]carbonyloxy-10,13-dimethyl-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)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)OC[C@H](NC(=O)Nc5ccccc5)C(=O)OC)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C.

What is the InChIKey of methyl (4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylcarbamoylamino)propoxy]carbonyloxy-10,13-dimethyl-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 HFMJNAPABAYYTD-YXRWJTQISA-N. The full InChI is InChI=1S/C37H54N2O9/c1-22(11-16-32(41)45-4)27-14-15-28-26-13-12-23-19-25(17-18-36(23,2)29(26)20-31(40)37(27,28)3)48-35(44)47-21-30(33(42)46-5)39-34(43)38-24-9-7-6-8-10-24/h6-10,22-23,25-31,40H,11-21H2,1-5H3,(H2,38,39,43)/t22-,23+,25+,26+,27-,28+,29+,30+,31-,36+,37-/m1/s1.

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

methyl (4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylcarbamoylamino)propoxy]carbonyloxy-10,13-dimethyl-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 670.84 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylcarbamoylamino)propoxy]carbonyloxy-10,13-dimethyl-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 11006888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).