[(8S,9R,10S,11S,13S,16S,17R)-17-[2-[2-[(4-aminophenyl)methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

C38H50ClN3O9 — CID 167141022

About [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[2-[(4-aminophenyl)methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(8S,9R,10S,11S,13S,16S,17R)-17-[2-[2-[(4-aminophenyl)methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 167141022) has the molecular formula C38H50ClN3O9 and a molecular weight of 728.28 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[2-[(4-aminophenyl)methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

• Compound Name: [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[2-[(4-aminophenyl)methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 167141022
• Molecular Formula: C38H50ClN3O9
• Molecular Weight: 728.28 g/mol
• Exact Mass: 727.32
• IUPAC Name: [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[2-[(4-aminophenyl)methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• SMILES: CCC(=O)O[C@]1(C(=O)COC(=O)N(C)CCN(C)C(=O)OCc2ccc(N)cc2)[C@@H](C)CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C38H50ClN3O9/c1-7-32(46)51-38(31(45)22-50-34(48)42(6)17-16-41(5)33(47)49-21-24-8-11-26(40)12-9-24)23(2)18-29-28-13-10-25-19-27(43)14-15-35(25,3)37(28,39)30(44)20-36(29,38)4/h8-9,11-12,14-15,19,23,28-30,44H,7,10,13,16-18,20-22,40H2,1-6H3/t23-,28-,29?,30-,35-,36-,37-,38-/m0/s1
• InChIKey: MMWQFJLBPNQRQM-BEVCDKPUSA-N
• XLogP: 5.05
• TPSA: 165.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.28
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[2-[(4-aminophenyl)methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The IUPAC name of [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[2-[(4-aminophenyl)methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 167141022) is [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[2-[(4-aminophenyl)methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

What is the SMILES notation for [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[2-[(4-aminophenyl)methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The canonical SMILES for [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[2-[(4-aminophenyl)methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)COC(=O)N(C)CCN(C)C(=O)OCc2ccc(N)cc2)[C@@H](C)CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C.

What is the InChIKey of [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[2-[(4-aminophenyl)methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The InChIKey is MMWQFJLBPNQRQM-BEVCDKPUSA-N. The full InChI is InChI=1S/C38H50ClN3O9/c1-7-32(46)51-38(31(45)22-50-34(48)42(6)17-16-41(5)33(47)49-21-24-8-11-26(40)12-9-24)23(2)18-29-28-13-10-25-19-27(43)14-15-35(25,3)37(28,39)30(44)20-36(29,38)4/h8-9,11-12,14-15,19,23,28-30,44H,7,10,13,16-18,20-22,40H2,1-6H3/t23-,28-,29?,30-,35-,36-,37-,38-/m0/s1.

What are the key properties of [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[2-[(4-aminophenyl)methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

[(8S,9R,10S,11S,13S,16S,17R)-17-[2-[2-[(4-aminophenyl)methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 728.28 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[2-[(4-aminophenyl)methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 167141022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).