[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-formyloxy-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

C59H98N2O10 — CID 162164870

About [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-formyloxy-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-formyloxy-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate (PubChem CID 162164870) has the molecular formula C59H98N2O10 and a molecular weight of 995.44 g/mol. Its IUPAC name is [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-formyloxy-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate.

Molecular Properties

• Compound Name: [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-formyloxy-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
• PubChem CID: 162164870
• Molecular Formula: C59H98N2O10
• Molecular Weight: 995.44 g/mol
• Exact Mass: 994.72
• IUPAC Name: [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-formyloxy-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
• SMILES: CC[C@H]1[C@@H](OC=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCN)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC=O)C[C@@H]12.CC[C@H]1[C@@H](OC=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)OC(C)(C)C)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC=O)C[C@@H]12
• InChI: InChI=1S/C32H53NO6.C27H45NO4/c1-8-22-26-17-21(37-18-34)11-14-32(26,7)25-12-15-31(6)23(9-10-24(31)27(25)28(22)38-19-35)20(2)13-16-33-29(36)39-30(3,4)5;1-5-19-23-14-18(31-15-29)8-11-27(23,4)22-9-12-26(3)20(17(2)10-13-28)6-7-21(26)24(22)25(19)32-16-30/h18-28H,8-17H2,1-7H3,(H,33,36);15-25H,5-14,28H2,1-4H3/t20-,21-,22-,23-,24+,25+,26+,27+,28-,31-,32-;17-,18-,19-,20-,21+,22+,23+,24+,25-,26-,27-/m11/s1
• InChIKey: ZMZGVPPBDQVJBY-PSVPBJQBSA-N
• XLogP: 11.48
• TPSA: 169.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.44
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-formyloxy-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?

The IUPAC name of [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-formyloxy-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate (CID 162164870) is [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-formyloxy-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate.

What is the SMILES notation for [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-formyloxy-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?

The canonical SMILES for [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-formyloxy-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate is CC[C@H]1[C@@H](OC=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCN)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC=O)C[C@@H]12.CC[C@H]1[C@@H](OC=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)OC(C)(C)C)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC=O)C[C@@H]12.

What is the InChIKey of [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-formyloxy-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?

The InChIKey is ZMZGVPPBDQVJBY-PSVPBJQBSA-N. The full InChI is InChI=1S/C32H53NO6.C27H45NO4/c1-8-22-26-17-21(37-18-34)11-14-32(26,7)25-12-15-31(6)23(9-10-24(31)27(25)28(22)38-19-35)20(2)13-16-33-29(36)39-30(3,4)5;1-5-19-23-14-18(31-15-29)8-11-27(23,4)22-9-12-26(3)20(17(2)10-13-28)6-7-21(26)24(22)25(19)32-16-30/h18-28H,8-17H2,1-7H3,(H,33,36);15-25H,5-14,28H2,1-4H3/t20-,21-,22-,23-,24+,25+,26+,27+,28-,31-,32-;17-,18-,19-,20-,21+,22+,23+,24+,25-,26-,27-/m11/s1.

What are the key properties of [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-formyloxy-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?

[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-formyloxy-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate has a molecular weight of 995.44 g/mol, XLogP of 11.48, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-formyloxy-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate is sourced from PubChem (CID 162164870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).