13-[2-[3-[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 162824358

IUPAC13-[2-[3-[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
SMILESCNCc1cc(O)cc(C23CCC45CC67C(CO)CCC8CCC(CO)CC8C(CC(O)C8OC8(C)C8CCCC8c8cccc(N)c8)C8=C(CCC6C(C)(C2)C4C(C)(CCCCC(C)(O)CN5)C3=O)C7(C)CC8=O)c1
InChIInChI=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
InChIKeyVUYXJEDLIVPUIQ-UHFFFAOYSA-N
MW1044.47 g/mol
LogP9.59
Rot. Bonds10

About 13-[2-[3-[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

13-[2-[3-[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 162824358) has the molecular formula C65H93N3O8 and a molecular weight of 1044.47 g/mol. Its IUPAC name is 13-[2-[3-[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 Name13-[2-[3-[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 CID162824358
Molecular FormulaC65H93N3O8
Molecular Weight1044.47 g/mol
Exact Mass1043.70
IUPAC Name13-[2-[3-[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
SMILESCNCc1cc(O)cc(C23CCC45CC67C(CO)CCC8CCC(CO)CC8C(CC(O)C8OC8(C)C8CCCC8c8cccc(N)c8)C8=C(CCC6C(C)(C2)C4C(C)(CCCCC(C)(O)CN5)C3=O)C7(C)CC8=O)c1
InChIInChI=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
InChIKeyVUYXJEDLIVPUIQ-UHFFFAOYSA-N
XLogP9.59
TPSA197.90 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001044.47
LogP ≤ 59.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 13-[2-[3-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[2-[3-[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 13-[2-[3-[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 162824358) is 13-[2-[3-[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 13-[2-[3-[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 13-[2-[3-[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(C23CCC45CC67C(CO)CCC8CCC(CO)CC8C(CC(O)C8OC8(C)C8CCCC8c8cccc(N)c8)C8=C(CCC6C(C)(C2)C4C(C)(CCCCC(C)(O)CN5)C3=O)C7(C)CC8=O)c1.
What is the InChIKey of 13-[2-[3-[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-UHFFFAOYSA-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.
What are the key properties of 13-[2-[3-[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?
13-[2-[3-[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 13-[2-[3-[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 162824358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).