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

C33H49N3O9 — CID 135798230

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R,20Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20-(2-methylpropoxyimino)-3,22-dioxo-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,20Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20-(2-methylpropoxyimino)-3,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 135798230) has the molecular formula C33H49N3O9 and a molecular weight of 631.77 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R,20Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20-(2-methylpropoxyimino)-3,22-dioxo-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,20Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20-(2-methylpropoxyimino)-3,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 135798230
• Molecular Formula: C33H49N3O9
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.35
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R,20Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20-(2-methylpropoxyimino)-3,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: COC1=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/C1=N/OCC(C)C)C2=O
• InChI: InChI=1S/C33H49N3O9/c1-18(2)17-44-36-25-16-24-29(38)23(31(25)43-9)13-19(3)14-27(42-8)28(37)21(5)15-22(6)30(45-33(34)40)26(41-7)12-10-11-20(4)32(39)35-24/h10-12,15-16,18-19,21,26-28,30,37H,13-14,17H2,1-9H3,(H2,34,40)(H,35,39)/b12-10-,20-11+,22-15+,36-25-/t19-,21+,26+,27+,28-,30+/m1/s1
• InChIKey: LZYSFPMEASQGML-VUICLULLSA-N
• XLogP: 3.87
• TPSA: 168.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R,20Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20-(2-methylpropoxyimino)-3,22-dioxo-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,20Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20-(2-methylpropoxyimino)-3,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 135798230) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R,20Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20-(2-methylpropoxyimino)-3,22-dioxo-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,20Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20-(2-methylpropoxyimino)-3,22-dioxo-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,20Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20-(2-methylpropoxyimino)-3,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is COC1=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/C1=N/OCC(C)C)C2=O.

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

The InChIKey is LZYSFPMEASQGML-VUICLULLSA-N. The full InChI is InChI=1S/C33H49N3O9/c1-18(2)17-44-36-25-16-24-29(38)23(31(25)43-9)13-19(3)14-27(42-8)28(37)21(5)15-22(6)30(45-33(34)40)26(41-7)12-10-11-20(4)32(39)35-24/h10-12,15-16,18-19,21,26-28,30,37H,13-14,17H2,1-9H3,(H2,34,40)(H,35,39)/b12-10-,20-11+,22-15+,36-25-/t19-,21+,26+,27+,28-,30+/m1/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R,20Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20-(2-methylpropoxyimino)-3,22-dioxo-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,20Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20-(2-methylpropoxyimino)-3,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 631.77 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 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,20Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20-(2-methylpropoxyimino)-3,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 135798230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).