[(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate

C30H43NO9 — CID 88592345

About [(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate

[(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate (PubChem CID 88592345) has the molecular formula C30H43NO9 and a molecular weight of 561.67 g/mol. Its IUPAC name is [(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate.

Molecular Properties

• Compound Name: [(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate
• PubChem CID: 88592345
• Molecular Formula: C30H43NO9
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.29
• IUPAC Name: [(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate
• SMILES: CO/C1=C(/C)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N/C(C=O)=C/C1=O
• InChI: InChI=1S/C30H43NO9/c1-18-12-21(4)28(39-8)24(34)15-23(16-32)31-30(36)19(2)10-9-11-25(37-6)29(40-17-33)22(5)14-20(3)27(35)26(13-18)38-7/h9-11,14-18,20,25-27,29,35H,12-13H2,1-8H3,(H,31,36)/b11-9-,19-10+,22-14+,23-15+,28-21-/t18-,20+,25+,26+,27-,29+/m1/s1
• InChIKey: NDNDYUXKXQNBFI-MBGIKOPRSA-N
• XLogP: 3.12
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate?

The IUPAC name of [(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate (CID 88592345) is [(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate.

What is the SMILES notation for [(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate?

The canonical SMILES for [(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate is CO/C1=C(/C)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N/C(C=O)=C/C1=O.

What is the InChIKey of [(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate?

The InChIKey is NDNDYUXKXQNBFI-MBGIKOPRSA-N. The full InChI is InChI=1S/C30H43NO9/c1-18-12-21(4)28(39-8)24(34)15-23(16-32)31-30(36)19(2)10-9-11-25(37-6)29(40-17-33)22(5)14-20(3)27(35)26(13-18)38-7/h9-11,14-18,20,25-27,29,35H,12-13H2,1-8H3,(H,31,36)/b11-9-,19-10+,22-14+,23-15+,28-21-/t18-,20+,25+,26+,27-,29+/m1/s1.

What are the key properties of [(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate?

[(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate has a molecular weight of 561.67 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E,5Z,7S,8S,9E,11S,12R,13S,15R,17Z,20E)-21-formyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15,17-pentamethyl-2,19-dioxo-1-azacyclohenicosa-3,5,9,17,20-pentaen-8-yl] formate is sourced from PubChem (CID 88592345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).