[(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

C32H46N2O7 — CID 58220245

About [(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

[(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (PubChem CID 58220245) has the molecular formula C32H46N2O7 and a molecular weight of 570.73 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 58220245
• Molecular Formula: C32H46N2O7
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.33
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• SMILES: C=CCCc1c(O)cc2c(O)c1C[C@@H](C)C[C@@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)N2
• InChI: InChI=1S/C32H46N2O7/c1-8-9-13-23-24-14-18(2)15-27(40-7)28(36)21(5)16-22(6)30(41-32(33)39)19(3)11-10-12-20(4)31(38)34-25(29(24)37)17-26(23)35/h8,10-12,16-19,21,27-28,30,35-37H,1,9,13-15H2,2-7H3,(H2,33,39)(H,34,38)/b11-10-,20-12+,22-16+/t18-,19+,21+,27-,28-,30-/m1/s1
• InChIKey: MNZNEMGWZUBXCA-VVZGNSAJSA-N
• XLogP: 5.30
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (CID 58220245) is [(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is C=CCCc1c(O)cc2c(O)c1C[C@@H](C)C[C@@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)N2.

What is the InChIKey of [(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The InChIKey is MNZNEMGWZUBXCA-VVZGNSAJSA-N. The full InChI is InChI=1S/C32H46N2O7/c1-8-9-13-23-24-14-18(2)15-27(40-7)28(36)21(5)16-22(6)30(41-32(33)39)19(3)11-10-12-20(4)31(38)34-25(29(24)37)17-26(23)35/h8,10-12,16-19,21,27-28,30,35-37H,1,9,13-15H2,2-7H3,(H2,33,39)(H,34,38)/b11-10-,20-12+,22-16+/t18-,19+,21+,27-,28-,30-/m1/s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

[(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate has a molecular weight of 570.73 g/mol, XLogP of 5.30, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13R,14R,16R)-19-but-3-enyl-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is sourced from PubChem (CID 58220245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).