[(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate

C70H102N2O14S2 — CID 159330727

About [(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate

[(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate (PubChem CID 159330727) has the molecular formula C70H102N2O14S2 and a molecular weight of 1259.72 g/mol. Its IUPAC name is [(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate
• PubChem CID: 159330727
• Molecular Formula: C70H102N2O14S2
• Molecular Weight: 1259.72 g/mol
• Exact Mass: 1258.68
• IUPAC Name: [(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)COC(=O)NS(=O)(=O)c4ccc5c(c4)CCC(C)(C)O5)CC[C@@H]23)[C@@]2(C)CCC(=O)C[C@@H]12.C[C@H](COC(=O)NS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C36H53NO7S.C34H49NO7S/c1-7-25-29-19-23(38)13-16-36(29,6)28-14-17-35(5)26(9-10-27(35)31(28)32(25)39)21(2)20-43-33(40)37-45(41,42)24-8-11-30-22(18-24)12-15-34(3,4)44-30;1-20(19-41-31(38)35-43(39,40)24-6-9-29-21(16-24)10-13-32(2,3)42-29)25-7-8-26-30-27(12-15-34(25,26)5)33(4)14-11-23(36)17-22(33)18-28(30)37/h8,11,18,21,25-29,31-32,39H,7,9-10,12-17,19-20H2,1-6H3,(H,37,40);6,9,16,20,22,25-28,30,37H,7-8,10-15,17-19H2,1-5H3,(H,35,38)/t21-,25-,26-,27+,28+,29+,31+,32-,35-,36-;20-,22+,25-,26+,27+,28-,30+,33+,34-/m11/s1
• InChIKey: LEYCPMFQHKEAQO-CFGOEFRMSA-N
• XLogP: 12.72
• TPSA: 238.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.72
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate?

The IUPAC name of [(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate (CID 159330727) is [(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate.

What is the SMILES notation for [(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate?

The canonical SMILES for [(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)COC(=O)NS(=O)(=O)c4ccc5c(c4)CCC(C)(C)O5)CC[C@@H]23)[C@@]2(C)CCC(=O)C[C@@H]12.C[C@H](COC(=O)NS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate?

The InChIKey is LEYCPMFQHKEAQO-CFGOEFRMSA-N. The full InChI is InChI=1S/C36H53NO7S.C34H49NO7S/c1-7-25-29-19-23(38)13-16-36(29,6)28-14-17-35(5)26(9-10-27(35)31(28)32(25)39)21(2)20-43-33(40)37-45(41,42)24-8-11-30-22(18-24)12-15-34(3,4)44-30;1-20(19-41-31(38)35-43(39,40)24-6-9-29-21(16-24)10-13-32(2,3)42-29)25-7-8-26-30-27(12-15-34(25,26)5)33(4)14-11-23(36)17-22(33)18-28(30)37/h8,11,18,21,25-29,31-32,39H,7,9-10,12-17,19-20H2,1-6H3,(H,37,40);6,9,16,20,22,25-28,30,37H,7-8,10-15,17-19H2,1-5H3,(H,35,38)/t21-,25-,26-,27+,28+,29+,31+,32-,35-,36-;20-,22+,25-,26+,27+,28-,30+,33+,34-/m11/s1.

What are the key properties of [(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate?

[(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate has a molecular weight of 1259.72 g/mol, XLogP of 12.72, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate is sourced from PubChem (CID 159330727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).