[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[bis(2-chloroethyl)amino]ethylamino]-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

C34H50Cl2N4O8 — CID 58750581

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[bis(2-chloroethyl)amino]ethylamino]-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-[2-[bis(2-chloroethyl)amino]ethylamino]-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 58750581) has the molecular formula C34H50Cl2N4O8 and a molecular weight of 713.70 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[bis(2-chloroethyl)amino]ethylamino]-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-[2-[bis(2-chloroethyl)amino]ethylamino]-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: 58750581
• Molecular Formula: C34H50Cl2N4O8
• Molecular Weight: 713.70 g/mol
• Exact Mass: 712.30
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[bis(2-chloroethyl)amino]ethylamino]-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(NCCN(CCCl)CCCl)=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/C34H50Cl2N4O8/c1-20-16-24-29(38-12-15-40(13-10-35)14-11-36)26(41)19-25(31(24)43)39-33(44)21(2)8-7-9-27(46-5)32(48-34(37)45)23(4)18-22(3)30(42)28(17-20)47-6/h7-9,18-20,22,27-28,30,32,38,42H,10-17H2,1-6H3,(H2,37,45)(H,39,44)/b9-7-,21-8+,23-18+/t20-,22+,27+,28+,30-,32+/m1/s1
• InChIKey: DBOSIULVVHCRNK-JEJDLLHRSA-N
• XLogP: 3.13
• TPSA: 169.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.70
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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-[2-[bis(2-chloroethyl)amino]ethylamino]-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-[2-[bis(2-chloroethyl)amino]ethylamino]-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 58750581) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[bis(2-chloroethyl)amino]ethylamino]-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-[2-[bis(2-chloroethyl)amino]ethylamino]-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-[2-[bis(2-chloroethyl)amino]ethylamino]-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(NCCN(CCCl)CCCl)=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-[2-[bis(2-chloroethyl)amino]ethylamino]-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 DBOSIULVVHCRNK-JEJDLLHRSA-N. The full InChI is InChI=1S/C34H50Cl2N4O8/c1-20-16-24-29(38-12-15-40(13-10-35)14-11-36)26(41)19-25(31(24)43)39-33(44)21(2)8-7-9-27(46-5)32(48-34(37)45)23(4)18-22(3)30(42)28(17-20)47-6/h7-9,18-20,22,27-28,30,32,38,42H,10-17H2,1-6H3,(H2,37,45)(H,39,44)/b9-7-,21-8+,23-18+/t20-,22+,27+,28+,30-,32+/m1/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[bis(2-chloroethyl)amino]ethylamino]-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-[2-[bis(2-chloroethyl)amino]ethylamino]-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 713.70 g/mol, XLogP of 3.13, 11 rotatable bonds, 4 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-[2-[bis(2-chloroethyl)amino]ethylamino]-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 58750581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).