[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]sulfonyl]carbamate

C35H54N2O7S — CID 140899705

About [(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]sulfonyl]carbamate

[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]sulfonyl]carbamate (PubChem CID 140899705) has the molecular formula C35H54N2O7S and a molecular weight of 646.89 g/mol. Its IUPAC name is [(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]sulfonyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]sulfonyl]carbamate
• PubChem CID: 140899705
• Molecular Formula: C35H54N2O7S
• Molecular Weight: 646.89 g/mol
• Exact Mass: 646.37
• IUPAC Name: [(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]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)c4ccc(OC5(C)CCC5)cn4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C35H54N2O7S/c1-6-24-28-18-22(38)12-16-35(28,5)27-13-17-34(4)25(9-10-26(34)30(27)31(24)39)21(2)20-43-32(40)37-45(41,42)29-11-8-23(19-36-29)44-33(3)14-7-15-33/h8,11,19,21-22,24-28,30-31,38-39H,6-7,9-10,12-18,20H2,1-5H3,(H,37,40)/t21-,22-,24-,25-,26+,27+,28+,30+,31-,34-,35-/m1/s1
• InChIKey: YWDISOAACKXJOB-XFEDBWLGSA-N
• XLogP: 6.08
• TPSA: 135.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.89
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]sulfonyl]carbamate?

The IUPAC name of [(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]sulfonyl]carbamate (CID 140899705) is [(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]sulfonyl]carbamate.

What is the SMILES notation for [(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]sulfonyl]carbamate?

The canonical SMILES for [(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]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)c4ccc(OC5(C)CCC5)cn4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of [(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]sulfonyl]carbamate?

The InChIKey is YWDISOAACKXJOB-XFEDBWLGSA-N. The full InChI is InChI=1S/C35H54N2O7S/c1-6-24-28-18-22(38)12-16-35(28,5)27-13-17-34(4)25(9-10-26(34)30(27)31(24)39)21(2)20-43-32(40)37-45(41,42)29-11-8-23(19-36-29)44-33(3)14-7-15-33/h8,11,19,21-22,24-28,30-31,38-39H,6-7,9-10,12-18,20H2,1-5H3,(H,37,40)/t21-,22-,24-,25-,26+,27+,28+,30+,31-,34-,35-/m1/s1.

What are the key properties of [(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]sulfonyl]carbamate?

[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]sulfonyl]carbamate has a molecular weight of 646.89 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]sulfonyl]carbamate is sourced from PubChem (CID 140899705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).