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

C35H53N5O8 — CID 155064654

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

[(4E,6Z,10E,12S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[2-(4-methylpiperazin-1-yl)ethylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 155064654) has the molecular formula C35H53N5O8 and a molecular weight of 671.84 g/mol. Its IUPAC name is [(4E,6Z,10E,12S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[2-(4-methylpiperazin-1-yl)ethylamino]-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,10E,12S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[2-(4-methylpiperazin-1-yl)ethylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 155064654
• Molecular Formula: C35H53N5O8
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.39
• IUPAC Name: [(4E,6Z,10E,12S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[2-(4-methylpiperazin-1-yl)ethylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN3CCN(C)CC3)=C(C[C@@H](C)CC(OC)C(O)[C@@H](C)/C=C(\C)C1OC(N)=O)C2=O
• InChI: InChI=1S/C35H53N5O8/c1-21-17-25-30(37-11-12-40-15-13-39(5)14-16-40)27(41)20-26(32(25)43)38-34(44)22(2)9-8-10-28(46-6)33(48-35(36)45)24(4)19-23(3)31(42)29(18-21)47-7/h8-10,19-21,23,28-29,31,33,37,42H,11-18H2,1-7H3,(H2,36,45)(H,38,44)/b10-8-,22-9+,24-19+/t21-,23+,28?,29?,31?,33?/m1/s1
• InChIKey: SJVUSAKNVSAJSF-LTCCWNIMSA-N
• XLogP: 1.60
• TPSA: 172.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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,10E,12S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[2-(4-methylpiperazin-1-yl)ethylamino]-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,10E,12S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[2-(4-methylpiperazin-1-yl)ethylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 155064654) is [(4E,6Z,10E,12S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[2-(4-methylpiperazin-1-yl)ethylamino]-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,10E,12S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[2-(4-methylpiperazin-1-yl)ethylamino]-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,10E,12S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[2-(4-methylpiperazin-1-yl)ethylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN3CCN(C)CC3)=C(C[C@@H](C)CC(OC)C(O)[C@@H](C)/C=C(\C)C1OC(N)=O)C2=O.

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

The InChIKey is SJVUSAKNVSAJSF-LTCCWNIMSA-N. The full InChI is InChI=1S/C35H53N5O8/c1-21-17-25-30(37-11-12-40-15-13-39(5)14-16-40)27(41)20-26(32(25)43)38-34(44)22(2)9-8-10-28(46-6)33(48-35(36)45)24(4)19-23(3)31(42)29(18-21)47-7/h8-10,19-21,23,28-29,31,33,37,42H,11-18H2,1-7H3,(H2,36,45)(H,38,44)/b10-8-,22-9+,24-19+/t21-,23+,28?,29?,31?,33?/m1/s1.

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

[(4E,6Z,10E,12S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[2-(4-methylpiperazin-1-yl)ethylamino]-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 671.84 g/mol, XLogP of 1.60, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,10E,12S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[2-(4-methylpiperazin-1-yl)ethylamino]-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 155064654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).