[(2S)-2-[(3S,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-propan-2-yloxy-2-pyridinyl)sulfonyl]carbamate

C33H52N2O7S — CID 140899648

About [(2S)-2-[(3S,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-propan-2-yloxy-2-pyridinyl)sulfonyl]carbamate

[(2S)-2-[(3S,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-propan-2-yloxy-2-pyridinyl)sulfonyl]carbamate (PubChem CID 140899648) has the molecular formula C33H52N2O7S and a molecular weight of 620.85 g/mol. Its IUPAC name is [(2S)-2-[(3S,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-propan-2-yloxy-2-pyridinyl)sulfonyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(3S,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-propan-2-yloxy-2-pyridinyl)sulfonyl]carbamate
• PubChem CID: 140899648
• Molecular Formula: C33H52N2O7S
• Molecular Weight: 620.85 g/mol
• Exact Mass: 620.35
• IUPAC Name: [(2S)-2-[(3S,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-propan-2-yloxy-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(OC(C)C)cn4)CC[C@@H]23)[C@@]2(C)CC[C@H](O)C[C@@H]12
• InChI: InChI=1S/C33H52N2O7S/c1-7-23-27-16-21(36)12-14-33(27,6)26-13-15-32(5)24(9-10-25(32)29(26)30(23)37)20(4)18-41-31(38)35-43(39,40)28-11-8-22(17-34-28)42-19(2)3/h8,11,17,19-21,23-27,29-30,36-37H,7,9-10,12-16,18H2,1-6H3,(H,35,38)/t20-,21+,23-,24-,25+,26+,27+,29+,30-,32-,33-/m1/s1
• InChIKey: QXNICQDQBKBHNU-BWPXDWDHSA-N
• XLogP: 5.55
• TPSA: 135.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.85
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3S,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-propan-2-yloxy-2-pyridinyl)sulfonyl]carbamate?

The IUPAC name of [(2S)-2-[(3S,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-propan-2-yloxy-2-pyridinyl)sulfonyl]carbamate (CID 140899648) is [(2S)-2-[(3S,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-propan-2-yloxy-2-pyridinyl)sulfonyl]carbamate.

What is the SMILES notation for [(2S)-2-[(3S,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-propan-2-yloxy-2-pyridinyl)sulfonyl]carbamate?

The canonical SMILES for [(2S)-2-[(3S,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-propan-2-yloxy-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(OC(C)C)cn4)CC[C@@H]23)[C@@]2(C)CC[C@H](O)C[C@@H]12.

What is the InChIKey of [(2S)-2-[(3S,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-propan-2-yloxy-2-pyridinyl)sulfonyl]carbamate?

The InChIKey is QXNICQDQBKBHNU-BWPXDWDHSA-N. The full InChI is InChI=1S/C33H52N2O7S/c1-7-23-27-16-21(36)12-14-33(27,6)26-13-15-32(5)24(9-10-25(32)29(26)30(23)37)20(4)18-41-31(38)35-43(39,40)28-11-8-22(17-34-28)42-19(2)3/h8,11,17,19-21,23-27,29-30,36-37H,7,9-10,12-16,18H2,1-6H3,(H,35,38)/t20-,21+,23-,24-,25+,26+,27+,29+,30-,32-,33-/m1/s1.

What are the key properties of [(2S)-2-[(3S,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-propan-2-yloxy-2-pyridinyl)sulfonyl]carbamate?

[(2S)-2-[(3S,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-propan-2-yloxy-2-pyridinyl)sulfonyl]carbamate has a molecular weight of 620.85 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(3S,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-propan-2-yloxy-2-pyridinyl)sulfonyl]carbamate is sourced from PubChem (CID 140899648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).