[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[3-(2-chloroethylcarbamoylamino)propylamino]-13-hydroxy-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

C34H50ClN5O9 — CID 73437805

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[3-(2-chloroethylcarbamoylamino)propylamino]-13-hydroxy-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)-19-[3-(2-chloroethylcarbamoylamino)propylamino]-13-hydroxy-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 73437805) has the molecular formula C34H50ClN5O9 and a molecular weight of 708.25 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[3-(2-chloroethylcarbamoylamino)propylamino]-13-hydroxy-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)-19-[3-(2-chloroethylcarbamoylamino)propylamino]-13-hydroxy-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: 73437805
• Molecular Formula: C34H50ClN5O9
• Molecular Weight: 708.25 g/mol
• Exact Mass: 707.33
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[3-(2-chloroethylcarbamoylamino)propylamino]-13-hydroxy-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(NCCCNC(=O)NCCCl)=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/C34H50ClN5O9/c1-19-15-23-28(37-12-8-13-38-34(46)39-14-11-35)25(41)18-24(30(23)43)40-32(44)20(2)9-7-10-26(47-5)31(49-33(36)45)22(4)17-21(3)29(42)27(16-19)48-6/h7,9-10,17-19,21,26-27,29,31,37,42H,8,11-16H2,1-6H3,(H2,36,45)(H,40,44)(H2,38,39,46)/b10-7-,20-9+,22-17+/t19-,21+,26+,27+,29-,31+/m1/s1
• InChIKey: GOOWIRVTJJMIPY-FYHQOXCHSA-N
• XLogP: 2.28
• TPSA: 207.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.25
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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)-19-[3-(2-chloroethylcarbamoylamino)propylamino]-13-hydroxy-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)-19-[3-(2-chloroethylcarbamoylamino)propylamino]-13-hydroxy-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 73437805) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[3-(2-chloroethylcarbamoylamino)propylamino]-13-hydroxy-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)-19-[3-(2-chloroethylcarbamoylamino)propylamino]-13-hydroxy-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)-19-[3-(2-chloroethylcarbamoylamino)propylamino]-13-hydroxy-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(NCCCNC(=O)NCCCl)=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)-19-[3-(2-chloroethylcarbamoylamino)propylamino]-13-hydroxy-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 GOOWIRVTJJMIPY-FYHQOXCHSA-N. The full InChI is InChI=1S/C34H50ClN5O9/c1-19-15-23-28(37-12-8-13-38-34(46)39-14-11-35)25(41)18-24(30(23)43)40-32(44)20(2)9-7-10-26(47-5)31(49-33(36)45)22(4)17-21(3)29(42)27(16-19)48-6/h7,9-10,17-19,21,26-27,29,31,37,42H,8,11-16H2,1-6H3,(H2,36,45)(H,40,44)(H2,38,39,46)/b10-7-,20-9+,22-17+/t19-,21+,26+,27+,29-,31+/m1/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[3-(2-chloroethylcarbamoylamino)propylamino]-13-hydroxy-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)-19-[3-(2-chloroethylcarbamoylamino)propylamino]-13-hydroxy-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 708.25 g/mol, XLogP of 2.28, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[3-(2-chloroethylcarbamoylamino)propylamino]-13-hydroxy-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 73437805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).