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

C33H47N3O10 — CID 89175088

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

[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(butoxycarbonylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl]amino] formate (PubChem CID 89175088) has the molecular formula C33H47N3O10 and a molecular weight of 645.75 g/mol. Its IUPAC name is [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(butoxycarbonylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl]amino] formate.

Molecular Properties

• Compound Name: [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(butoxycarbonylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl]amino] formate
• PubChem CID: 89175088
• Molecular Formula: C33H47N3O10
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.33
• IUPAC Name: [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(butoxycarbonylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl]amino] formate
• SMILES: CCCCOC(=O)NC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](NOC=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C33H47N3O10/c1-8-9-13-45-33(42)35-29-23-14-19(2)15-27(44-7)30(39)22(5)16-21(4)28(36-46-18-37)26(43-6)12-10-11-20(3)32(41)34-24(31(23)40)17-25(29)38/h10-12,16-19,22,26-28,30,36,39H,8-9,13-15H2,1-7H3,(H,34,41)(H,35,42)/b12-10-,20-11+,21-16+/t19-,22+,26+,27+,28+,30-/m1/s1
• InChIKey: OYWRLRUNVWXAAW-YOOPVOEMSA-N
• XLogP: 2.87
• TPSA: 178.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(butoxycarbonylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl]amino] formate?

The IUPAC name of [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(butoxycarbonylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl]amino] formate (CID 89175088) is [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(butoxycarbonylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl]amino] formate.

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

The canonical SMILES for [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(butoxycarbonylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl]amino] formate is CCCCOC(=O)NC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](NOC=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.

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

The InChIKey is OYWRLRUNVWXAAW-YOOPVOEMSA-N. The full InChI is InChI=1S/C33H47N3O10/c1-8-9-13-45-33(42)35-29-23-14-19(2)15-27(44-7)30(39)22(5)16-21(4)28(36-46-18-37)26(43-6)12-10-11-20(3)32(41)34-24(31(23)40)17-25(29)38/h10-12,16-19,22,26-28,30,36,39H,8-9,13-15H2,1-7H3,(H,34,41)(H,35,42)/b12-10-,20-11+,21-16+/t19-,22+,26+,27+,28+,30-/m1/s1.

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

[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(butoxycarbonylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl]amino] formate has a molecular weight of 645.75 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(butoxycarbonylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl]amino] formate is sourced from PubChem (CID 89175088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).