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

C35H45N3O9 — CID 140657823

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

[(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 140657823) has the molecular formula C35H45N3O9 and a molecular weight of 651.76 g/mol. Its IUPAC name is [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 140657823
• Molecular Formula: C35H45N3O9
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.32
• IUPAC Name: [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(\C)C(=O)NC(=C(c3ccco3)C1=O)C2=O
• InChI: InChI=1S/C35H45N3O9/c1-8-14-37-28-23-16-19(2)17-26(45-7)30(39)21(4)18-22(5)33(47-35(36)43)25(44-6)12-9-11-20(3)34(42)38-29(31(23)40)27(32(28)41)24-13-10-15-46-24/h8-13,15,18-19,21,25-26,30,33,37,39H,1,14,16-17H2,2-7H3,(H2,36,43)(H,38,42)/b12-9-,20-11-,22-18-/t19-,21+,25+,26+,30-,33+/m1/s1
• InChIKey: UZBAFOKWJOHAIK-QANBKLGCSA-N
• XLogP: 3.66
• TPSA: 179.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	3.66
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': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 140657823) is [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

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

The canonical SMILES for [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(\C)C(=O)NC(=C(c3ccco3)C1=O)C2=O.

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

The InChIKey is UZBAFOKWJOHAIK-QANBKLGCSA-N. The full InChI is InChI=1S/C35H45N3O9/c1-8-14-37-28-23-16-19(2)17-26(45-7)30(39)21(4)18-22(5)33(47-35(36)43)25(44-6)12-9-11-20(3)34(42)38-29(31(23)40)27(32(28)41)24-13-10-15-46-24/h8-13,15,18-19,21,25-26,30,33,37,39H,1,14,16-17H2,2-7H3,(H2,36,43)(H,38,42)/b12-9-,20-11-,22-18-/t19-,21+,25+,26+,30-,33+/m1/s1.

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

[(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 651.76 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 140657823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).