[(3R,5S,7R,10S,11S,13R)-11-[4-(ethoxycarbonylamino)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-[4-(4-fluorophenyl)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-(4-hexyltriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-phenyltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate

C176H252FN17O22 — CID 158006321

About [(3R,5S,7R,10S,11S,13R)-11-[4-(ethoxycarbonylamino)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-[4-(4-fluorophenyl)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-(4-hexyltriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-phenyltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate

[(3R,5S,7R,10S,11S,13R)-11-[4-(ethoxycarbonylamino)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-[4-(4-fluorophenyl)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-(4-hexyltriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-phenyltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 158006321) has the molecular formula C176H252FN17O22 and a molecular weight of 2977.05 g/mol. Its IUPAC name is [(3R,5S,7R,10S,11S,13R)-11-[4-(ethoxycarbonylamino)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-[4-(4-fluorophenyl)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-(4-hexyltriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-phenyltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S,7R,10S,11S,13R)-11-[4-(ethoxycarbonylamino)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-[4-(4-fluorophenyl)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-(4-hexyltriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-phenyltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate
• PubChem CID: 158006321
• Molecular Formula: C176H252FN17O22
• Molecular Weight: 2977.05 g/mol
• Exact Mass: 2974.91
• IUPAC Name: [(3R,5S,7R,10S,11S,13R)-11-[4-(ethoxycarbonylamino)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-[4-(4-fluorophenyl)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-(4-hexyltriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-phenyltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate
• SMILES: CC(=O)CC[C@@H](C)C1CCC2C3C(OC(C)=O)C[C@@H]4C[C@H](C)CC[C@]4(C)C3C(n3cc(-c4ccc(F)cc4)nn3)C(=O)[C@@]21C.CC(=O)CC[C@@H](C)C1CCC2C3C(OC(C)=O)C[C@@H]4C[C@H](C)CC[C@]4(C)C3C(n3cc(-c4ccccc4)nn3)C(=O)[C@@]21C.CC(=O)CC[C@@H](C)C1CCC2C3C(OC(C)=O)C[C@@H]4C[C@H](C)CC[C@]4(C)C3C(n3cc(-c4ccccn4)nn3)C(=O)[C@@]21C.CCCCCCc1cn(C2C(=O)[C@@]3(C)C(CCC3[C@H](C)CCC(C)=O)C3C(OC(C)=O)C[C@@H]4C[C@H](C)CC[C@]4(C)C32)nn1.CCOC(=O)Nc1cn(C2C(=O)[C@@]3(C)C(CCC3[C@H](C)CCC(C)=O)C3C(OC(C)=O)C[C@@H]4C[C@H](C)CC[C@]4(C)C32)nn1
• InChI: InChI=1S/C36H48FN3O4.C36H49N3O4.C36H57N3O4.C35H48N4O4.C33H50N4O6/c1-20-15-16-35(5)25(17-20)18-30(44-23(4)42)31-28-14-13-27(21(2)7-8-22(3)41)36(28,6)34(43)33(32(31)35)40-19-29(38-39-40)24-9-11-26(37)12-10-24;1-21-16-17-35(5)26(18-21)19-30(43-24(4)41)31-28-15-14-27(22(2)12-13-23(3)40)36(28,6)34(42)33(32(31)35)39-20-29(37-38-39)25-10-8-7-9-11-25;1-8-9-10-11-12-27-21-39(38-37-27)33-32-31(30(43-25(5)41)20-26-19-22(2)17-18-35(26,32)6)29-16-15-28(36(29,7)34(33)42)23(3)13-14-24(4)40;1-20-14-15-34(5)24(17-20)18-29(43-23(4)41)30-26-13-12-25(21(2)10-11-22(3)40)35(26,6)33(42)32(31(30)34)39-19-28(37-38-39)27-9-7-8-16-36-27;1-8-42-31(41)34-26-17-37(36-35-26)29-28-27(25(43-21(5)39)16-22-15-18(2)13-14-32(22,28)6)24-12-11-23(33(24,7)30(29)40)19(3)9-10-20(4)38/h9-12,19-21,25,27-28,30-33H,7-8,13-18H2,1-6H3;7-11,20-22,26-28,30-33H,12-19H2,1-6H3;21-23,26,28-33H,8-20H2,1-7H3;7-9,16,19-21,24-26,29-32H,10-15,17-18H2,1-6H3;17-19,22-25,27-29H,8-16H2,1-7H3,(H,34,41)/t20-,21-,25+,27?,28?,30?,31?,32?,33?,35+,36-;21-,22-,26+,27?,28?,30?,31?,32?,33?,35+,36-;22-,23-,26+,28?,29?,30?,31?,32?,33?,35+,36-;20-,21-,24+,25?,26?,29?,30?,31?,32?,34+,35-;18-,19-,22+,23?,24?,25?,27?,28?,29?,32+,33-/m11111/s1
• InChIKey: FEIJCQCWCQRQKV-AIBKAWPESA-N
• XLogP: 34.48
• TPSA: 506.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 38
• Rotatable Bonds: 40
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2977.05
LogP ≤ 5	34.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,10S,11S,13R)-11-[4-(ethoxycarbonylamino)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-[4-(4-fluorophenyl)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-(4-hexyltriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-phenyltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate?

The IUPAC name of [(3R,5S,7R,10S,11S,13R)-11-[4-(ethoxycarbonylamino)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-[4-(4-fluorophenyl)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-(4-hexyltriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-phenyltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate (CID 158006321) is [(3R,5S,7R,10S,11S,13R)-11-[4-(ethoxycarbonylamino)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-[4-(4-fluorophenyl)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-(4-hexyltriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-phenyltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate.

What is the SMILES notation for [(3R,5S,7R,10S,11S,13R)-11-[4-(ethoxycarbonylamino)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-[4-(4-fluorophenyl)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-(4-hexyltriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-phenyltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate?

The canonical SMILES for [(3R,5S,7R,10S,11S,13R)-11-[4-(ethoxycarbonylamino)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-[4-(4-fluorophenyl)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-(4-hexyltriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-phenyltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate is CC(=O)CC[C@@H](C)C1CCC2C3C(OC(C)=O)C[C@@H]4C[C@H](C)CC[C@]4(C)C3C(n3cc(-c4ccc(F)cc4)nn3)C(=O)[C@@]21C.CC(=O)CC[C@@H](C)C1CCC2C3C(OC(C)=O)C[C@@H]4C[C@H](C)CC[C@]4(C)C3C(n3cc(-c4ccccc4)nn3)C(=O)[C@@]21C.CC(=O)CC[C@@H](C)C1CCC2C3C(OC(C)=O)C[C@@H]4C[C@H](C)CC[C@]4(C)C3C(n3cc(-c4ccccn4)nn3)C(=O)[C@@]21C.CCCCCCc1cn(C2C(=O)[C@@]3(C)C(CCC3[C@H](C)CCC(C)=O)C3C(OC(C)=O)C[C@@H]4C[C@H](C)CC[C@]4(C)C32)nn1.CCOC(=O)Nc1cn(C2C(=O)[C@@]3(C)C(CCC3[C@H](C)CCC(C)=O)C3C(OC(C)=O)C[C@@H]4C[C@H](C)CC[C@]4(C)C32)nn1.

What is the InChIKey of [(3R,5S,7R,10S,11S,13R)-11-[4-(ethoxycarbonylamino)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-[4-(4-fluorophenyl)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-(4-hexyltriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-phenyltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate?

The InChIKey is FEIJCQCWCQRQKV-AIBKAWPESA-N. The full InChI is InChI=1S/C36H48FN3O4.C36H49N3O4.C36H57N3O4.C35H48N4O4.C33H50N4O6/c1-20-15-16-35(5)25(17-20)18-30(44-23(4)42)31-28-14-13-27(21(2)7-8-22(3)41)36(28,6)34(43)33(32(31)35)40-19-29(38-39-40)24-9-11-26(37)12-10-24;1-21-16-17-35(5)26(18-21)19-30(43-24(4)41)31-28-15-14-27(22(2)12-13-23(3)40)36(28,6)34(42)33(32(31)35)39-20-29(37-38-39)25-10-8-7-9-11-25;1-8-9-10-11-12-27-21-39(38-37-27)33-32-31(30(43-25(5)41)20-26-19-22(2)17-18-35(26,32)6)29-16-15-28(36(29,7)34(33)42)23(3)13-14-24(4)40;1-20-14-15-34(5)24(17-20)18-29(43-23(4)41)30-26-13-12-25(21(2)10-11-22(3)40)35(26,6)33(42)32(31(30)34)39-19-28(37-38-39)27-9-7-8-16-36-27;1-8-42-31(41)34-26-17-37(36-35-26)29-28-27(25(43-21(5)39)16-22-15-18(2)13-14-32(22,28)6)24-12-11-23(33(24,7)30(29)40)19(3)9-10-20(4)38/h9-12,19-21,25,27-28,30-33H,7-8,13-18H2,1-6H3;7-11,20-22,26-28,30-33H,12-19H2,1-6H3;21-23,26,28-33H,8-20H2,1-7H3;7-9,16,19-21,24-26,29-32H,10-15,17-18H2,1-6H3;17-19,22-25,27-29H,8-16H2,1-7H3,(H,34,41)/t20-,21-,25+,27?,28?,30?,31?,32?,33?,35+,36-;21-,22-,26+,27?,28?,30?,31?,32?,33?,35+,36-;22-,23-,26+,28?,29?,30?,31?,32?,33?,35+,36-;20-,21-,24+,25?,26?,29?,30?,31?,32?,34+,35-;18-,19-,22+,23?,24?,25?,27?,28?,29?,32+,33-/m11111/s1.

What are the key properties of [(3R,5S,7R,10S,11S,13R)-11-[4-(ethoxycarbonylamino)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-[4-(4-fluorophenyl)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-(4-hexyltriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-phenyltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate?

[(3R,5S,7R,10S,11S,13R)-11-[4-(ethoxycarbonylamino)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-[4-(4-fluorophenyl)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-(4-hexyltriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-phenyltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 2977.05 g/mol, XLogP of 34.48, 40 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,7R,10S,11S,13R)-11-[4-(ethoxycarbonylamino)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-[4-(4-fluorophenyl)triazol-1-yl]-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-11-(4-hexyltriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-phenyltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate;[(3R,5S,7R,10S,11S,13R)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 158006321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).