[(8S,9S,12S,13R,14S,16R)-19-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propylamino]-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] carbamate

C39H53N5O11 — CID 57370016

About [(8S,9S,12S,13R,14S,16R)-19-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propylamino]-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] carbamate

[(8S,9S,12S,13R,14S,16R)-19-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propylamino]-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] carbamate (PubChem CID 57370016) has the molecular formula C39H53N5O11 and a molecular weight of 767.88 g/mol. Its IUPAC name is [(8S,9S,12S,13R,14S,16R)-19-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propylamino]-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] carbamate.

Molecular Properties

• Compound Name: [(8S,9S,12S,13R,14S,16R)-19-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propylamino]-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] carbamate
• PubChem CID: 57370016
• Molecular Formula: C39H53N5O11
• Molecular Weight: 767.88 g/mol
• Exact Mass: 767.37
• IUPAC Name: [(8S,9S,12S,13R,14S,16R)-19-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propylamino]-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] carbamate
• SMILES: CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCCNC(=O)CCCN3C(=O)C=CC3=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O)C2=O
• InChI: InChI=1S/C39H53N5O11/c1-22-18-26-34(42-16-9-15-41-31(46)12-8-17-44-32(47)13-14-33(44)48)28(45)21-27(36(26)50)43-38(51)23(2)10-7-11-29(53-5)37(55-39(40)52)25(4)20-24(3)35(49)30(19-22)54-6/h7,10-11,13-14,20-22,24,29-30,35,37,42,49H,8-9,12,15-19H2,1-6H3,(H2,40,52)(H,41,46)(H,43,51)/t22-,24+,29+,30+,35-,37+/m1/s1
• InChIKey: OPWAYYOLUIAKCJ-DAJJPBRBSA-N
• XLogP: 1.56
• TPSA: 232.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.88
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,12S,13R,14S,16R)-19-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propylamino]-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] carbamate?

The IUPAC name of [(8S,9S,12S,13R,14S,16R)-19-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propylamino]-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] carbamate (CID 57370016) is [(8S,9S,12S,13R,14S,16R)-19-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propylamino]-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] carbamate.

What is the SMILES notation for [(8S,9S,12S,13R,14S,16R)-19-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propylamino]-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] carbamate?

The canonical SMILES for [(8S,9S,12S,13R,14S,16R)-19-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propylamino]-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] carbamate is CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCCNC(=O)CCCN3C(=O)C=CC3=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O)C2=O.

What is the InChIKey of [(8S,9S,12S,13R,14S,16R)-19-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propylamino]-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] carbamate?

The InChIKey is OPWAYYOLUIAKCJ-DAJJPBRBSA-N. The full InChI is InChI=1S/C39H53N5O11/c1-22-18-26-34(42-16-9-15-41-31(46)12-8-17-44-32(47)13-14-33(44)48)28(45)21-27(36(26)50)43-38(51)23(2)10-7-11-29(53-5)37(55-39(40)52)25(4)20-24(3)35(49)30(19-22)54-6/h7,10-11,13-14,20-22,24,29-30,35,37,42,49H,8-9,12,15-19H2,1-6H3,(H2,40,52)(H,41,46)(H,43,51)/t22-,24+,29+,30+,35-,37+/m1/s1.

What are the key properties of [(8S,9S,12S,13R,14S,16R)-19-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propylamino]-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] carbamate?

[(8S,9S,12S,13R,14S,16R)-19-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propylamino]-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] carbamate has a molecular weight of 767.88 g/mol, XLogP of 1.56, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,12S,13R,14S,16R)-19-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propylamino]-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] carbamate is sourced from PubChem (CID 57370016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).