3-chlorobenzenecarboperoxoic acid;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfanylbenzotriazol-2-yl)ethanone;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfonylbenzotriazol-2-yl)ethanone

C65H87ClN6O9S2 — CID 165025834

About 3-chlorobenzenecarboperoxoic acid;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfanylbenzotriazol-2-yl)ethanone;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfonylbenzotriazol-2-yl)ethanone

3-chlorobenzenecarboperoxoic acid;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfanylbenzotriazol-2-yl)ethanone;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfonylbenzotriazol-2-yl)ethanone (PubChem CID 165025834) has the molecular formula C65H87ClN6O9S2 and a molecular weight of 1196.03 g/mol. Its IUPAC name is 3-chlorobenzenecarboperoxoic acid;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfanylbenzotriazol-2-yl)ethanone;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfonylbenzotriazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 3-chlorobenzenecarboperoxoic acid;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfanylbenzotriazol-2-yl)ethanone;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfonylbenzotriazol-2-yl)ethanone
• PubChem CID: 165025834
• Molecular Formula: C65H87ClN6O9S2
• Molecular Weight: 1196.03 g/mol
• Exact Mass: 1194.57
• IUPAC Name: 3-chlorobenzenecarboperoxoic acid;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfanylbenzotriazol-2-yl)ethanone;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfonylbenzotriazol-2-yl)ethanone
• SMILES: CSc1ccc2nn(CC(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@]6(C)[C@H]5CC[C@]34C)nc2c1.C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nc5ccc(S(C)(=O)=O)cc5n4)CC[C@@H]32)C1.O=C(OO)c1cccc(Cl)c1
• InChI: InChI=1S/C29H41N3O4S.C29H41N3O2S.C7H5ClO3/c1-27(34)13-14-28(2)18(16-27)5-7-20-21-8-9-23(29(21,3)12-11-22(20)28)26(33)17-32-30-24-10-6-19(37(4,35)36)15-25(24)31-32;1-27(34)13-14-28(2)18(16-27)5-7-20-21-8-9-23(29(21,3)12-11-22(20)28)26(33)17-32-30-24-10-6-19(35-4)15-25(24)31-32;8-6-3-1-2-5(4-6)7(9)11-10/h6,10,15,18,20-23,34H,5,7-9,11-14,16-17H2,1-4H3;6,10,15,18,20-23,34H,5,7-9,11-14,16-17H2,1-4H3;1-4,10H/t2*18-,20+,21+,22+,23-,27-,28+,29+;/m11./s1
• InChIKey: LWDCFNAMIOLBDT-WIQIRBAISA-N
• XLogP: 12.92
• TPSA: 216.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.03
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzenecarboperoxoic acid;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfanylbenzotriazol-2-yl)ethanone;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfonylbenzotriazol-2-yl)ethanone?

The IUPAC name of 3-chlorobenzenecarboperoxoic acid;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfanylbenzotriazol-2-yl)ethanone;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfonylbenzotriazol-2-yl)ethanone (CID 165025834) is 3-chlorobenzenecarboperoxoic acid;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfanylbenzotriazol-2-yl)ethanone;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfonylbenzotriazol-2-yl)ethanone.

What is the SMILES notation for 3-chlorobenzenecarboperoxoic acid;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfanylbenzotriazol-2-yl)ethanone;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfonylbenzotriazol-2-yl)ethanone?

The canonical SMILES for 3-chlorobenzenecarboperoxoic acid;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfanylbenzotriazol-2-yl)ethanone;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfonylbenzotriazol-2-yl)ethanone is CSc1ccc2nn(CC(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@]6(C)[C@H]5CC[C@]34C)nc2c1.C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nc5ccc(S(C)(=O)=O)cc5n4)CC[C@@H]32)C1.O=C(OO)c1cccc(Cl)c1.

What is the InChIKey of 3-chlorobenzenecarboperoxoic acid;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfanylbenzotriazol-2-yl)ethanone;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfonylbenzotriazol-2-yl)ethanone?

The InChIKey is LWDCFNAMIOLBDT-WIQIRBAISA-N. The full InChI is InChI=1S/C29H41N3O4S.C29H41N3O2S.C7H5ClO3/c1-27(34)13-14-28(2)18(16-27)5-7-20-21-8-9-23(29(21,3)12-11-22(20)28)26(33)17-32-30-24-10-6-19(37(4,35)36)15-25(24)31-32;1-27(34)13-14-28(2)18(16-27)5-7-20-21-8-9-23(29(21,3)12-11-22(20)28)26(33)17-32-30-24-10-6-19(35-4)15-25(24)31-32;8-6-3-1-2-5(4-6)7(9)11-10/h6,10,15,18,20-23,34H,5,7-9,11-14,16-17H2,1-4H3;6,10,15,18,20-23,34H,5,7-9,11-14,16-17H2,1-4H3;1-4,10H/t2*18-,20+,21+,22+,23-,27-,28+,29+;/m11./s1.

What are the key properties of 3-chlorobenzenecarboperoxoic acid;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfanylbenzotriazol-2-yl)ethanone;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfonylbenzotriazol-2-yl)ethanone?

3-chlorobenzenecarboperoxoic acid;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfanylbenzotriazol-2-yl)ethanone;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfonylbenzotriazol-2-yl)ethanone has a molecular weight of 1196.03 g/mol, XLogP of 12.92, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chlorobenzenecarboperoxoic acid;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfanylbenzotriazol-2-yl)ethanone;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methylsulfonylbenzotriazol-2-yl)ethanone is sourced from PubChem (CID 165025834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).