[(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate

C102H171N3O17S — CID 90819917

About [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate

[(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate (PubChem CID 90819917) has the molecular formula C102H171N3O17S and a molecular weight of 1743.56 g/mol. Its IUPAC name is [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate
• PubChem CID: 90819917
• Molecular Formula: C102H171N3O17S
• Molecular Weight: 1743.56 g/mol
• Exact Mass: 1742.23
• IUPAC Name: [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1CC[C@@]2(C)C(C1)CC(O)C1C3CCC(C(C)CCC(=O)OCCO)[C@@]3(C)CCC12.CCC(C)C(=O)OC1CC[C@@]2(C)C(CCC3C2CC(O)[C@]2(C)C(C(C)CCC(=O)NS(=O)(=O)NC)CCC32)C1.CCC(C)C(=O)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)C(C(C)CCC(=O)NCCC45CCC(CC4=O)C5(C)C)CCC32)C1
• InChI: InChI=1S/C40H65NO5.C32H54O6.C30H52N2O6S/c1-8-24(2)36(45)46-28-16-17-38(6)27(21-28)10-11-29-31-13-12-30(39(31,7)33(42)23-32(29)38)25(3)9-14-35(44)41-20-19-40-18-15-26(22-34(40)43)37(40,4)5;1-7-30(3,4)29(36)38-22-12-14-31(5)21(18-22)19-26(34)28-24-10-9-23(32(24,6)15-13-25(28)31)20(2)8-11-27(35)37-17-16-33;1-7-18(2)28(35)38-21-14-15-29(4)20(16-21)9-10-22-24-12-11-23(30(24,5)26(33)17-25(22)29)19(3)8-13-27(34)32-39(36,37)31-6/h24-33,42H,8-23H2,1-7H3,(H,41,44);20-26,28,33-34H,7-19H2,1-6H3;18-26,31,33H,7-17H2,1-6H3,(H,32,34)/t24?,25?,26?,27?,28-,29?,30?,31?,32?,33-,38-,39+,40?;20?,21?,22?,23?,24?,25?,26?,28?,31-,32+;18?,19?,20?,21?,22?,23?,24?,25?,26?,29-,30+/m000/s1
• InChIKey: DDERYPZPOHZGKN-PZJMBKJBSA-N
• XLogP: 18.38
• TPSA: 307.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1743.56
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate?

The IUPAC name of [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate (CID 90819917) is [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate?

The canonical SMILES for [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC[C@@]2(C)C(C1)CC(O)C1C3CCC(C(C)CCC(=O)OCCO)[C@@]3(C)CCC12.CCC(C)C(=O)OC1CC[C@@]2(C)C(CCC3C2CC(O)[C@]2(C)C(C(C)CCC(=O)NS(=O)(=O)NC)CCC32)C1.CCC(C)C(=O)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)C(C(C)CCC(=O)NCCC45CCC(CC4=O)C5(C)C)CCC32)C1.

What is the InChIKey of [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate?

The InChIKey is DDERYPZPOHZGKN-PZJMBKJBSA-N. The full InChI is InChI=1S/C40H65NO5.C32H54O6.C30H52N2O6S/c1-8-24(2)36(45)46-28-16-17-38(6)27(21-28)10-11-29-31-13-12-30(39(31,7)33(42)23-32(29)38)25(3)9-14-35(44)41-20-19-40-18-15-26(22-34(40)43)37(40,4)5;1-7-30(3,4)29(36)38-22-12-14-31(5)21(18-22)19-26(34)28-24-10-9-23(32(24,6)15-13-25(28)31)20(2)8-11-27(35)37-17-16-33;1-7-18(2)28(35)38-21-14-15-29(4)20(16-21)9-10-22-24-12-11-23(30(24,5)26(33)17-25(22)29)19(3)8-13-27(34)32-39(36,37)31-6/h24-33,42H,8-23H2,1-7H3,(H,41,44);20-26,28,33-34H,7-19H2,1-6H3;18-26,31,33H,7-17H2,1-6H3,(H,32,34)/t24?,25?,26?,27?,28-,29?,30?,31?,32?,33-,38-,39+,40?;20?,21?,22?,23?,24?,25?,26?,28?,31-,32+;18?,19?,20?,21?,22?,23?,24?,25?,26?,29-,30+/m000/s1.

What are the key properties of [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate?

[(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate has a molecular weight of 1743.56 g/mol, XLogP of 18.38, 28 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 90819917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).