1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea

C36H57N3O5S — CID 121425587

IUPAC1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CNC(=O)NS(=O)(=O)c4ccc(N5CCCCC5)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C36H57N3O5S/c1-5-27-31-21-25(40)15-17-36(31,4)30-16-18-35(3)28(13-14-29(35)32(30)33(27)41)23(2)22-37-34(42)38-45(43,44)26-11-9-24(10-12-26)39-19-7-6-8-20-39/h9-12,23,25,27-33,40-41H,5-8,13-22H2,1-4H3,(H2,37,38,42)/t23-,25-,27-,28-,29+,30+,31+,32+,33-,35-,36-/m1/s1
InChIKeyPZZUCHHKZSKASS-MQBDLQNFSA-N
MW643.94 g/mol
LogP5.93
Rot. Bonds7

About 1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea

1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea (PubChem CID 121425587) has the molecular formula C36H57N3O5S and a molecular weight of 643.94 g/mol. Its IUPAC name is 1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea
PubChem CID121425587
Molecular FormulaC36H57N3O5S
Molecular Weight643.94 g/mol
Exact Mass643.40
IUPAC Name1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CNC(=O)NS(=O)(=O)c4ccc(N5CCCCC5)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C36H57N3O5S/c1-5-27-31-21-25(40)15-17-36(31,4)30-16-18-35(3)28(13-14-29(35)32(30)33(27)41)23(2)22-37-34(42)38-45(43,44)26-11-9-24(10-12-26)39-19-7-6-8-20-39/h9-12,23,25,27-33,40-41H,5-8,13-22H2,1-4H3,(H2,37,38,42)/t23-,25-,27-,28-,29+,30+,31+,32+,33-,35-,36-/m1/s1
InChIKeyPZZUCHHKZSKASS-MQBDLQNFSA-N
XLogP5.93
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.94
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea?
The IUPAC name of 1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea (CID 121425587) is 1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea.
What is the SMILES notation for 1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea?
The canonical SMILES for 1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CNC(=O)NS(=O)(=O)c4ccc(N5CCCCC5)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of 1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea?
The InChIKey is PZZUCHHKZSKASS-MQBDLQNFSA-N. The full InChI is InChI=1S/C36H57N3O5S/c1-5-27-31-21-25(40)15-17-36(31,4)30-16-18-35(3)28(13-14-29(35)32(30)33(27)41)23(2)22-37-34(42)38-45(43,44)26-11-9-24(10-12-26)39-19-7-6-8-20-39/h9-12,23,25,27-33,40-41H,5-8,13-22H2,1-4H3,(H2,37,38,42)/t23-,25-,27-,28-,29+,30+,31+,32+,33-,35-,36-/m1/s1.
What are the key properties of 1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea?
1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea has a molecular weight of 643.94 g/mol, XLogP of 5.93, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-3-(4-piperidin-1-ylphenyl)sulfonylurea is sourced from PubChem (CID 121425587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).