[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[4-[(2-hydroxybenzoyl)amino]butylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C39H52N4O10 — CID 118719937

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[4-[(2-hydroxybenzoyl)amino]butylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[4-[(2-hydroxybenzoyl)amino]butylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 118719937) has the molecular formula C39H52N4O10 and a molecular weight of 736.86 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[4-[(2-hydroxybenzoyl)amino]butylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[4-[(2-hydroxybenzoyl)amino]butylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 118719937
• Molecular Formula: C39H52N4O10
• Molecular Weight: 736.86 g/mol
• Exact Mass: 736.37
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[4-[(2-hydroxybenzoyl)amino]butylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCNC(=O)c3ccccc3O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
• InChI: InChI=1S/C39H52N4O10/c1-22-18-27-33(41-16-9-10-17-42-38(49)26-13-7-8-14-29(26)44)30(45)21-28(35(27)47)43-37(48)23(2)12-11-15-31(51-5)36(53-39(40)50)25(4)20-24(3)34(46)32(19-22)52-6/h7-8,11-15,20-22,24,31-32,34,36,41,44,46H,9-10,16-19H2,1-6H3,(H2,40,50)(H,42,49)(H,43,48)/b15-11-,23-12+,25-20+/t22-,24+,31+,32+,34-,36+/m1/s1
• InChIKey: CHMPWTXQLDFJFC-ANNOCGCMSA-N
• XLogP: 3.27
• TPSA: 215.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.86
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[4-[(2-hydroxybenzoyl)amino]butylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[4-[(2-hydroxybenzoyl)amino]butylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 118719937) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[4-[(2-hydroxybenzoyl)amino]butylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[4-[(2-hydroxybenzoyl)amino]butylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[4-[(2-hydroxybenzoyl)amino]butylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCNC(=O)c3ccccc3O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O.

What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[4-[(2-hydroxybenzoyl)amino]butylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is CHMPWTXQLDFJFC-ANNOCGCMSA-N. The full InChI is InChI=1S/C39H52N4O10/c1-22-18-27-33(41-16-9-10-17-42-38(49)26-13-7-8-14-29(26)44)30(45)21-28(35(27)47)43-37(48)23(2)12-11-15-31(51-5)36(53-39(40)50)25(4)20-24(3)34(46)32(19-22)52-6/h7-8,11-15,20-22,24,31-32,34,36,41,44,46H,9-10,16-19H2,1-6H3,(H2,40,50)(H,42,49)(H,43,48)/b15-11-,23-12+,25-20+/t22-,24+,31+,32+,34-,36+/m1/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[4-[(2-hydroxybenzoyl)amino]butylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[4-[(2-hydroxybenzoyl)amino]butylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 736.86 g/mol, XLogP of 3.27, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[4-[(2-hydroxybenzoyl)amino]butylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 118719937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).