[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl]oxy-4-oxobutanoic acid

C126H213N7O15 — CID 162216677

About [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl]oxy-4-oxobutanoic acid

[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl]oxy-4-oxobutanoic acid (PubChem CID 162216677) has the molecular formula C126H213N7O15 and a molecular weight of 2066.12 g/mol. Its IUPAC name is [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl]oxy-4-oxobutanoic acid
• PubChem CID: 162216677
• Molecular Formula: C126H213N7O15
• Molecular Weight: 2066.12 g/mol
• Exact Mass: 2064.61
• IUPAC Name: [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl]oxy-4-oxobutanoic acid
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)NCCCCCC(=O)N5C[C@H](O)C[C@H]5C)CC[C@]4(C)C3CC[C@@]21C.CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)NCCCCCCN5C[C@H](OC(=O)CCC(=O)O)C[C@H]5C)CC[C@]4(C)C3CC[C@@]21C.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](C)N(CCCCCCNC(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C1
• InChI: InChI=1S/C44H75N3O5.C43H72N2O6.C39H66N2O4/c1-30(2)13-12-14-31(3)37-17-18-38-36-16-15-33-28-34(21-23-43(33,5)39(36)22-24-44(37,38)6)52-42(50)46-25-10-8-9-11-26-47-29-35(27-32(47)4)51-41(49)20-19-40(48)45-7;1-29(2)12-11-13-30(3)36-16-17-37-35-15-14-32-27-33(20-22-42(32,5)38(35)21-23-43(36,37)6)51-41(49)44-24-9-7-8-10-25-45-28-34(26-31(45)4)50-40(48)19-18-39(46)47;1-26(2)11-10-12-27(3)33-16-17-34-32-15-14-29-24-31(18-20-38(29,5)35(32)19-21-39(33,34)6)45-37(44)40-22-9-7-8-13-36(43)41-25-30(42)23-28(41)4/h15,30-32,34-39H,8-14,16-29H2,1-7H3,(H,45,48)(H,46,50);14,29-31,33-38H,7-13,15-28H2,1-6H3,(H,44,49)(H,46,47);14,26-28,30-35,42H,7-13,15-25H2,1-6H3,(H,40,44)/t31-,32-,34+,35-,36?,37-,38?,39?,43+,44-;30-,31-,33+,34-,35?,36-,37?,38?,42+,43-;27-,28-,30-,31+,32?,33-,34?,35?,38+,39-/m111/s1
• InChIKey: ZTOFVGNPECODDO-HSHWYMPKSA-N
• XLogP: 27.43
• TPSA: 281.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 46
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2066.12
LogP ≤ 5	27.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl]oxy-4-oxobutanoic acid?

The IUPAC name of [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl]oxy-4-oxobutanoic acid (CID 162216677) is [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl]oxy-4-oxobutanoic acid is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)NCCCCCC(=O)N5C[C@H](O)C[C@H]5C)CC[C@]4(C)C3CC[C@@]21C.CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)NCCCCCCN5C[C@H](OC(=O)CCC(=O)O)C[C@H]5C)CC[C@]4(C)C3CC[C@@]21C.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](C)N(CCCCCCNC(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C1.

What is the InChIKey of [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl]oxy-4-oxobutanoic acid?

The InChIKey is ZTOFVGNPECODDO-HSHWYMPKSA-N. The full InChI is InChI=1S/C44H75N3O5.C43H72N2O6.C39H66N2O4/c1-30(2)13-12-14-31(3)37-17-18-38-36-16-15-33-28-34(21-23-43(33,5)39(36)22-24-44(37,38)6)52-42(50)46-25-10-8-9-11-26-47-29-35(27-32(47)4)51-41(49)20-19-40(48)45-7;1-29(2)12-11-13-30(3)36-16-17-37-35-15-14-32-27-33(20-22-42(32,5)38(35)21-23-43(36,37)6)51-41(49)44-24-9-7-8-10-25-45-28-34(26-31(45)4)50-40(48)19-18-39(46)47;1-26(2)11-10-12-27(3)33-16-17-34-32-15-14-29-24-31(18-20-38(29,5)35(32)19-21-39(33,34)6)45-37(44)40-22-9-7-8-13-36(43)41-25-30(42)23-28(41)4/h15,30-32,34-39H,8-14,16-29H2,1-7H3,(H,45,48)(H,46,50);14,29-31,33-38H,7-13,15-28H2,1-6H3,(H,44,49)(H,46,47);14,26-28,30-35,42H,7-13,15-25H2,1-6H3,(H,40,44)/t31-,32-,34+,35-,36?,37-,38?,39?,43+,44-;30-,31-,33+,34-,35?,36-,37?,38?,42+,43-;27-,28-,30-,31+,32?,33-,34?,35?,38+,39-/m111/s1.

What are the key properties of [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl]oxy-4-oxobutanoic acid?

[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 2066.12 g/mol, XLogP of 27.43, 46 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5R)-1-[6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexyl]-5-methylpyrrolidin-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 162216677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).