10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione

C63H91N3O8 — CID 162823386

IUPAC10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione
SMILESCNCc1cc(O)cc(C2CC3(C)C4C(CC56C(CO)CCC7CCC(CO)CC7C(CC(O)C7OC7(C)C7CCCC7c7cccc(N)c7)C7=C(CCC35)C6(C)CC7=O)NCC(C)(O)CCCCC4(C)C2=O)c1
InChIInChI=1S/C63H91N3O8/c1-58(73)21-7-8-22-59(2)55-50(66-35-58)30-63-41(34-68)18-17-38-16-15-36(33-67)25-45(38)46(28-51(70)57-62(5,74-57)48-14-10-13-44(48)39-11-9-12-42(64)26-39)54-49(61(63,4)31-52(54)71)19-20-53(63)60(55,3)29-47(56(59)72)40-23-37(32-65-6)24-43(69)27-40/h9,11-12,23-24,26-27,36,38,41,44-48,50-51,53,55,57,65-70,73H,7-8,10,13-22,25,28-35,64H2,1-6H3
InChIKeyYZVZZTWVECODDQ-UHFFFAOYSA-N
MW1018.43 g/mol
LogP9.27
Rot. Bonds10

About 10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione

10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione (PubChem CID 162823386) has the molecular formula C63H91N3O8 and a molecular weight of 1018.43 g/mol. Its IUPAC name is 10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione.

Molecular Properties

Compound Name10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione
PubChem CID162823386
Molecular FormulaC63H91N3O8
Molecular Weight1018.43 g/mol
Exact Mass1017.68
IUPAC Name10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione
SMILESCNCc1cc(O)cc(C2CC3(C)C4C(CC56C(CO)CCC7CCC(CO)CC7C(CC(O)C7OC7(C)C7CCCC7c7cccc(N)c7)C7=C(CCC35)C6(C)CC7=O)NCC(C)(O)CCCCC4(C)C2=O)c1
InChIInChI=1S/C63H91N3O8/c1-58(73)21-7-8-22-59(2)55-50(66-35-58)30-63-41(34-68)18-17-38-16-15-36(33-67)25-45(38)46(28-51(70)57-62(5,74-57)48-14-10-13-44(48)39-11-9-12-42(64)26-39)54-49(61(63,4)31-52(54)71)19-20-53(63)60(55,3)29-47(56(59)72)40-23-37(32-65-6)24-43(69)27-40/h9,11-12,23-24,26-27,36,38,41,44-48,50-51,53,55,57,65-70,73H,7-8,10,13-22,25,28-35,64H2,1-6H3
InChIKeyYZVZZTWVECODDQ-UHFFFAOYSA-N
XLogP9.27
TPSA197.90 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001018.43
LogP ≤ 59.27
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 10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione?
The IUPAC name of 10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione (CID 162823386) is 10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione.
What is the SMILES notation for 10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione?
The canonical SMILES for 10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione is CNCc1cc(O)cc(C2CC3(C)C4C(CC56C(CO)CCC7CCC(CO)CC7C(CC(O)C7OC7(C)C7CCCC7c7cccc(N)c7)C7=C(CCC35)C6(C)CC7=O)NCC(C)(O)CCCCC4(C)C2=O)c1.
What is the InChIKey of 10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione?
The InChIKey is YZVZZTWVECODDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H91N3O8/c1-58(73)21-7-8-22-59(2)55-50(66-35-58)30-63-41(34-68)18-17-38-16-15-36(33-67)25-45(38)46(28-51(70)57-62(5,74-57)48-14-10-13-44(48)39-11-9-12-42(64)26-39)54-49(61(63,4)31-52(54)71)19-20-53(63)60(55,3)29-47(56(59)72)40-23-37(32-65-6)24-43(69)27-40/h9,11-12,23-24,26-27,36,38,41,44-48,50-51,53,55,57,65-70,73H,7-8,10,13-22,25,28-35,64H2,1-6H3.
What are the key properties of 10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione?
10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione has a molecular weight of 1018.43 g/mol, XLogP of 9.27, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-2-hydroxyethyl]-25-hydroxy-13,19-bis(hydroxymethyl)-32-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,6,25,30-tetramethyl-23-azaheptacyclo[20.11.1.02,20.05,9.06,20.011,16.030,34]tetratriacont-5(9)-ene-8,31-dione is sourced from PubChem (CID 162823386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).