[(4Z,6E,8S,9S,10E,12R,13R,14S,16R,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate

C30H42N2O10 — CID 162981794

About [(4Z,6E,8S,9S,10E,12R,13R,14S,16R,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate

[(4Z,6E,8S,9S,10E,12R,13R,14S,16R,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 162981794) has the molecular formula C30H42N2O10 and a molecular weight of 590.67 g/mol. Its IUPAC name is [(4Z,6E,8S,9S,10E,12R,13R,14S,16R,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4Z,6E,8S,9S,10E,12R,13R,14S,16R,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 162981794
• Molecular Formula: C30H42N2O10
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.28
• IUPAC Name: [(4Z,6E,8S,9S,10E,12R,13R,14S,16R,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CO[C@@H]1[C@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C/C=C(/C)C(=O)NC2=C(O)C(=CC(=O)C2=O)[C@H](OC)[C@H](C)C[C@@H]1OC
• InChI: InChI=1S/C30H42N2O10/c1-15-10-9-11-21(38-5)28(42-30(31)37)17(3)12-16(2)27(41-8)22(39-6)13-18(4)26(40-7)19-14-20(33)25(35)23(24(19)34)32-29(15)36/h9-12,14,16,18,21-22,26-28,34H,13H2,1-8H3,(H2,31,37)(H,32,36)/b11-9+,15-10-,17-12+/t16-,18-,21+,22+,26-,27-,28+/m1/s1
• InChIKey: JPFKXBRAIMKSHO-ZDMFOVSNSA-N
• XLogP: 2.60
• TPSA: 172.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4Z,6E,8S,9S,10E,12R,13R,14S,16R,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4Z,6E,8S,9S,10E,12R,13R,14S,16R,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate (CID 162981794) is [(4Z,6E,8S,9S,10E,12R,13R,14S,16R,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4Z,6E,8S,9S,10E,12R,13R,14S,16R,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for [(4Z,6E,8S,9S,10E,12R,13R,14S,16R,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate is CO[C@@H]1[C@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C/C=C(/C)C(=O)NC2=C(O)C(=CC(=O)C2=O)[C@H](OC)[C@H](C)C[C@@H]1OC.

What is the InChIKey of [(4Z,6E,8S,9S,10E,12R,13R,14S,16R,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is JPFKXBRAIMKSHO-ZDMFOVSNSA-N. The full InChI is InChI=1S/C30H42N2O10/c1-15-10-9-11-21(38-5)28(42-30(31)37)17(3)12-16(2)27(41-8)22(39-6)13-18(4)26(40-7)19-14-20(33)25(35)23(24(19)34)32-29(15)36/h9-12,14,16,18,21-22,26-28,34H,13H2,1-8H3,(H2,31,37)(H,32,36)/b11-9+,15-10-,17-12+/t16-,18-,21+,22+,26-,27-,28+/m1/s1.

What are the key properties of [(4Z,6E,8S,9S,10E,12R,13R,14S,16R,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate?

[(4Z,6E,8S,9S,10E,12R,13R,14S,16R,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 590.67 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z,6E,8S,9S,10E,12R,13R,14S,16R,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 162981794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).