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

C31H43N3O9 — CID 135610938

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R,20E)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,22-dioxo-20-prop-2-enoxyimino-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,20E)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,22-dioxo-20-prop-2-enoxyimino-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 135610938) has the molecular formula C31H43N3O9 and a molecular weight of 601.70 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R,20E)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,22-dioxo-20-prop-2-enoxyimino-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,20E)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,22-dioxo-20-prop-2-enoxyimino-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 135610938
• Molecular Formula: C31H43N3O9
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.30
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R,20E)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,22-dioxo-20-prop-2-enoxyimino-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: C=CCO/N=C1\C=C2NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)CC(=C1O)C2=O
• InChI: InChI=1S/C31H43N3O9/c1-8-12-42-34-23-16-22-27(36)21(28(23)37)13-17(2)14-25(41-7)26(35)19(4)15-20(5)29(43-31(32)39)24(40-6)11-9-10-18(3)30(38)33-22/h8-11,15-17,19,24-26,29,35,37H,1,12-14H2,2-7H3,(H2,32,39)(H,33,38)/b11-9-,18-10+,20-15+,34-23+/t17-,19+,24+,25+,26-,29+/m1/s1
• InChIKey: AHUWXVCTJZFCEH-AINMPIJNSA-N
• XLogP: 3.31
• TPSA: 179.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	3.31
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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,20E)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,22-dioxo-20-prop-2-enoxyimino-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,20E)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,22-dioxo-20-prop-2-enoxyimino-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 135610938) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R,20E)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,22-dioxo-20-prop-2-enoxyimino-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,20E)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,22-dioxo-20-prop-2-enoxyimino-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,20E)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,22-dioxo-20-prop-2-enoxyimino-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is C=CCO/N=C1\C=C2NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)CC(=C1O)C2=O.

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

The InChIKey is AHUWXVCTJZFCEH-AINMPIJNSA-N. The full InChI is InChI=1S/C31H43N3O9/c1-8-12-42-34-23-16-22-27(36)21(28(23)37)13-17(2)14-25(41-7)26(35)19(4)15-20(5)29(43-31(32)39)24(40-6)11-9-10-18(3)30(38)33-22/h8-11,15-17,19,24-26,29,35,37H,1,12-14H2,2-7H3,(H2,32,39)(H,33,38)/b11-9-,18-10+,20-15+,34-23+/t17-,19+,24+,25+,26-,29+/m1/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R,20E)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,22-dioxo-20-prop-2-enoxyimino-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,20E)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,22-dioxo-20-prop-2-enoxyimino-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 601.70 g/mol, XLogP of 3.31, 6 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,20E)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,22-dioxo-20-prop-2-enoxyimino-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 135610938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).