(1S,2R,6R,10S,11S,13S,16S,19R,20S,22S,25R,30R,32S,34R)-10-[(2R)-2-[(2R,3R)-3-[(1R,2R)-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 162823387

About (1S,2R,6R,10S,11S,13S,16S,19R,20S,22S,25R,30R,32S,34R)-10-[(2R)-2-[(2R,3R)-3-[(1R,2R)-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

(1S,2R,6R,10S,11S,13S,16S,19R,20S,22S,25R,30R,32S,34R)-10-[(2R)-2-[(2R,3R)-3-[(1R,2R)-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 162823387) has the molecular formula C63H91N3O8 and a molecular weight of 1018.43 g/mol. Its IUPAC name is (1S,2R,6R,10S,11S,13S,16S,19R,20S,22S,25R,30R,32S,34R)-10-[(2R)-2-[(2R,3R)-3-[(1R,2R)-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 Name: (1S,2R,6R,10S,11S,13S,16S,19R,20S,22S,25R,30R,32S,34R)-10-[(2R)-2-[(2R,3R)-3-[(1R,2R)-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: 162823387
• Molecular Formula: C63H91N3O8
• Molecular Weight: 1018.43 g/mol
• Exact Mass: 1017.68
• IUPAC Name: (1S,2R,6R,10S,11S,13S,16S,19R,20S,22S,25R,30R,32S,34R)-10-[(2R)-2-[(2R,3R)-3-[(1R,2R)-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
• SMILES: CNCc1cc(O)cc([C@@H]2C[C@@]3(C)[C@H]4CCC5=C6C(=O)C[C@]5(C)[C@]4(C[C@@H]4NC[C@](C)(O)CCCC[C@@](C)(C2=O)[C@H]43)[C@H](CO)CC[C@@H]2CC[C@H](CO)C[C@@H]2[C@@H]6C[C@@H](O)[C@H]2O[C@]2(C)[C@@H]2CCC[C@H]2c2cccc(N)c2)c1
• InChI: 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/t36-,38-,41-,44-,45-,46-,47-,48+,50-,51+,53+,55-,57+,58+,59+,60-,61-,62+,63+/m0/s1
• InChIKey: YZVZZTWVECODDQ-SNJJBVDDSA-N
• XLogP: 9.27
• TPSA: 197.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1018.43
LogP ≤ 5	9.27
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,2R,6R,10S,11S,13S,16S,19R,20S,22S,25R,30R,32S,34R)-10-[(2R)-2-[(2R,3R)-3-[(1R,2R)-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 (1S,2R,6R,10S,11S,13S,16S,19R,20S,22S,25R,30R,32S,34R)-10-[(2R)-2-[(2R,3R)-3-[(1R,2R)-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 162823387) is (1S,2R,6R,10S,11S,13S,16S,19R,20S,22S,25R,30R,32S,34R)-10-[(2R)-2-[(2R,3R)-3-[(1R,2R)-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 (1S,2R,6R,10S,11S,13S,16S,19R,20S,22S,25R,30R,32S,34R)-10-[(2R)-2-[(2R,3R)-3-[(1R,2R)-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 (1S,2R,6R,10S,11S,13S,16S,19R,20S,22S,25R,30R,32S,34R)-10-[(2R)-2-[(2R,3R)-3-[(1R,2R)-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([C@@H]2C[C@@]3(C)[C@H]4CCC5=C6C(=O)C[C@]5(C)[C@]4(C[C@@H]4NC[C@](C)(O)CCCC[C@@](C)(C2=O)[C@H]43)[C@H](CO)CC[C@@H]2CC[C@H](CO)C[C@@H]2[C@@H]6C[C@@H](O)[C@H]2O[C@]2(C)[C@@H]2CCC[C@H]2c2cccc(N)c2)c1.

What is the InChIKey of (1S,2R,6R,10S,11S,13S,16S,19R,20S,22S,25R,30R,32S,34R)-10-[(2R)-2-[(2R,3R)-3-[(1R,2R)-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-SNJJBVDDSA-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/t36-,38-,41-,44-,45-,46-,47-,48+,50-,51+,53+,55-,57+,58+,59+,60-,61-,62+,63+/m0/s1.

What are the key properties of (1S,2R,6R,10S,11S,13S,16S,19R,20S,22S,25R,30R,32S,34R)-10-[(2R)-2-[(2R,3R)-3-[(1R,2R)-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?

(1S,2R,6R,10S,11S,13S,16S,19R,20S,22S,25R,30R,32S,34R)-10-[(2R)-2-[(2R,3R)-3-[(1R,2R)-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 (1S,2R,6R,10S,11S,13S,16S,19R,20S,22S,25R,30R,32S,34R)-10-[(2R)-2-[(2R,3R)-3-[(1R,2R)-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 162823387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).