(1S,3S,4S,7R,10S,12R,13S,17R,21R,22S,24S,26R,31S,36R)-13-[(2R)-2-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-31-hydroxy-4,10-bis(hydroxymethyl)-24-[3-hydroxy-5-(methylaminomethyl)phenyl]-17,22,26,31-tetramethyl-33-azaoctacyclo[22.9.2.11,22.03,17.03,21.07,12.014,18.026,36]hexatriacont-14(18)-ene-15,25-dione

C65H93N3O8 — CID 162824359

About (1S,3S,4S,7R,10S,12R,13S,17R,21R,22S,24S,26R,31S,36R)-13-[(2R)-2-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-31-hydroxy-4,10-bis(hydroxymethyl)-24-[3-hydroxy-5-(methylaminomethyl)phenyl]-17,22,26,31-tetramethyl-33-azaoctacyclo[22.9.2.11,22.03,17.03,21.07,12.014,18.026,36]hexatriacont-14(18)-ene-15,25-dione

(1S,3S,4S,7R,10S,12R,13S,17R,21R,22S,24S,26R,31S,36R)-13-[(2R)-2-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-31-hydroxy-4,10-bis(hydroxymethyl)-24-[3-hydroxy-5-(methylaminomethyl)phenyl]-17,22,26,31-tetramethyl-33-azaoctacyclo[22.9.2.11,22.03,17.03,21.07,12.014,18.026,36]hexatriacont-14(18)-ene-15,25-dione (PubChem CID 162824359) has the molecular formula C65H93N3O8 and a molecular weight of 1044.47 g/mol. Its IUPAC name is (1S,3S,4S,7R,10S,12R,13S,17R,21R,22S,24S,26R,31S,36R)-13-[(2R)-2-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-31-hydroxy-4,10-bis(hydroxymethyl)-24-[3-hydroxy-5-(methylaminomethyl)phenyl]-17,22,26,31-tetramethyl-33-azaoctacyclo[22.9.2.11,22.03,17.03,21.07,12.014,18.026,36]hexatriacont-14(18)-ene-15,25-dione.

Molecular Properties

• Compound Name: (1S,3S,4S,7R,10S,12R,13S,17R,21R,22S,24S,26R,31S,36R)-13-[(2R)-2-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-31-hydroxy-4,10-bis(hydroxymethyl)-24-[3-hydroxy-5-(methylaminomethyl)phenyl]-17,22,26,31-tetramethyl-33-azaoctacyclo[22.9.2.11,22.03,17.03,21.07,12.014,18.026,36]hexatriacont-14(18)-ene-15,25-dione
• PubChem CID: 162824359
• Molecular Formula: C65H93N3O8
• Molecular Weight: 1044.47 g/mol
• Exact Mass: 1043.70
• IUPAC Name: (1S,3S,4S,7R,10S,12R,13S,17R,21R,22S,24S,26R,31S,36R)-13-[(2R)-2-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-31-hydroxy-4,10-bis(hydroxymethyl)-24-[3-hydroxy-5-(methylaminomethyl)phenyl]-17,22,26,31-tetramethyl-33-azaoctacyclo[22.9.2.11,22.03,17.03,21.07,12.014,18.026,36]hexatriacont-14(18)-ene-15,25-dione
• SMILES: CNCc1cc(O)cc([C@@]23CC[C@@]45C[C@]67[C@@H](CO)CC[C@@H]8CC[C@@H](CO)C[C@@H]8[C@H](C[C@H](O)[C@H]8O[C@@]8(C)[C@H]8CCC[C@H]8c8cccc(N)c8)C8=C(CC[C@@H]6[C@@](C)(C2)[C@@H]4[C@](C)(CCCC[C@@](C)(O)CN5)C3=O)[C@]7(C)CC8=O)c1
• InChI: InChI=1S/C65H93N3O8/c1-58(75)21-7-8-22-59(2)56-60(3)35-63(57(59)74,43-25-39(32-67-6)26-45(71)29-43)23-24-64(56,68-37-58)36-65-42(34-70)18-17-40-16-15-38(33-69)27-47(40)48(54-50(19-20-53(60)65)61(65,4)31-52(54)73)30-51(72)55-62(5,76-55)49-14-10-13-46(49)41-11-9-12-44(66)28-41/h9,11-12,25-26,28-29,38,40,42,46-49,51,53,55-56,67-72,75H,7-8,10,13-24,27,30-37,66H2,1-6H3/t38-,40+,42-,46+,47+,48+,49+,51+,53-,55-,56+,58-,59+,60-,61+,62+,63-,64-,65+/m1/s1
• InChIKey: VUYXJEDLIVPUIQ-ZZNRNBMSSA-N
• XLogP: 9.59
• TPSA: 197.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1044.47
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7R,10S,12R,13S,17R,21R,22S,24S,26R,31S,36R)-13-[(2R)-2-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-31-hydroxy-4,10-bis(hydroxymethyl)-24-[3-hydroxy-5-(methylaminomethyl)phenyl]-17,22,26,31-tetramethyl-33-azaoctacyclo[22.9.2.11,22.03,17.03,21.07,12.014,18.026,36]hexatriacont-14(18)-ene-15,25-dione?

The IUPAC name of (1S,3S,4S,7R,10S,12R,13S,17R,21R,22S,24S,26R,31S,36R)-13-[(2R)-2-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-31-hydroxy-4,10-bis(hydroxymethyl)-24-[3-hydroxy-5-(methylaminomethyl)phenyl]-17,22,26,31-tetramethyl-33-azaoctacyclo[22.9.2.11,22.03,17.03,21.07,12.014,18.026,36]hexatriacont-14(18)-ene-15,25-dione (CID 162824359) is (1S,3S,4S,7R,10S,12R,13S,17R,21R,22S,24S,26R,31S,36R)-13-[(2R)-2-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-31-hydroxy-4,10-bis(hydroxymethyl)-24-[3-hydroxy-5-(methylaminomethyl)phenyl]-17,22,26,31-tetramethyl-33-azaoctacyclo[22.9.2.11,22.03,17.03,21.07,12.014,18.026,36]hexatriacont-14(18)-ene-15,25-dione.

What is the SMILES notation for (1S,3S,4S,7R,10S,12R,13S,17R,21R,22S,24S,26R,31S,36R)-13-[(2R)-2-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-31-hydroxy-4,10-bis(hydroxymethyl)-24-[3-hydroxy-5-(methylaminomethyl)phenyl]-17,22,26,31-tetramethyl-33-azaoctacyclo[22.9.2.11,22.03,17.03,21.07,12.014,18.026,36]hexatriacont-14(18)-ene-15,25-dione?

The canonical SMILES for (1S,3S,4S,7R,10S,12R,13S,17R,21R,22S,24S,26R,31S,36R)-13-[(2R)-2-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-31-hydroxy-4,10-bis(hydroxymethyl)-24-[3-hydroxy-5-(methylaminomethyl)phenyl]-17,22,26,31-tetramethyl-33-azaoctacyclo[22.9.2.11,22.03,17.03,21.07,12.014,18.026,36]hexatriacont-14(18)-ene-15,25-dione is CNCc1cc(O)cc([C@@]23CC[C@@]45C[C@]67[C@@H](CO)CC[C@@H]8CC[C@@H](CO)C[C@@H]8[C@H](C[C@H](O)[C@H]8O[C@@]8(C)[C@H]8CCC[C@H]8c8cccc(N)c8)C8=C(CC[C@@H]6[C@@](C)(C2)[C@@H]4[C@](C)(CCCC[C@@](C)(O)CN5)C3=O)[C@]7(C)CC8=O)c1.

What is the InChIKey of (1S,3S,4S,7R,10S,12R,13S,17R,21R,22S,24S,26R,31S,36R)-13-[(2R)-2-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-31-hydroxy-4,10-bis(hydroxymethyl)-24-[3-hydroxy-5-(methylaminomethyl)phenyl]-17,22,26,31-tetramethyl-33-azaoctacyclo[22.9.2.11,22.03,17.03,21.07,12.014,18.026,36]hexatriacont-14(18)-ene-15,25-dione?

The InChIKey is VUYXJEDLIVPUIQ-ZZNRNBMSSA-N. The full InChI is InChI=1S/C65H93N3O8/c1-58(75)21-7-8-22-59(2)56-60(3)35-63(57(59)74,43-25-39(32-67-6)26-45(71)29-43)23-24-64(56,68-37-58)36-65-42(34-70)18-17-40-16-15-38(33-69)27-47(40)48(54-50(19-20-53(60)65)61(65,4)31-52(54)73)30-51(72)55-62(5,76-55)49-14-10-13-46(49)41-11-9-12-44(66)28-41/h9,11-12,25-26,28-29,38,40,42,46-49,51,53,55-56,67-72,75H,7-8,10,13-24,27,30-37,66H2,1-6H3/t38-,40+,42-,46+,47+,48+,49+,51+,53-,55-,56+,58-,59+,60-,61+,62+,63-,64-,65+/m1/s1.

What are the key properties of (1S,3S,4S,7R,10S,12R,13S,17R,21R,22S,24S,26R,31S,36R)-13-[(2R)-2-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-31-hydroxy-4,10-bis(hydroxymethyl)-24-[3-hydroxy-5-(methylaminomethyl)phenyl]-17,22,26,31-tetramethyl-33-azaoctacyclo[22.9.2.11,22.03,17.03,21.07,12.014,18.026,36]hexatriacont-14(18)-ene-15,25-dione?

(1S,3S,4S,7R,10S,12R,13S,17R,21R,22S,24S,26R,31S,36R)-13-[(2R)-2-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-31-hydroxy-4,10-bis(hydroxymethyl)-24-[3-hydroxy-5-(methylaminomethyl)phenyl]-17,22,26,31-tetramethyl-33-azaoctacyclo[22.9.2.11,22.03,17.03,21.07,12.014,18.026,36]hexatriacont-14(18)-ene-15,25-dione has a molecular weight of 1044.47 g/mol, XLogP of 9.59, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4S,7R,10S,12R,13S,17R,21R,22S,24S,26R,31S,36R)-13-[(2R)-2-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-31-hydroxy-4,10-bis(hydroxymethyl)-24-[3-hydroxy-5-(methylaminomethyl)phenyl]-17,22,26,31-tetramethyl-33-azaoctacyclo[22.9.2.11,22.03,17.03,21.07,12.014,18.026,36]hexatriacont-14(18)-ene-15,25-dione is sourced from PubChem (CID 162824359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).