[(8S,9S,12S,13R,16R)-13,20,22-trihydroxy-19-[(3-hydroxy-2-oxopropyl)amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

C31H45N3O10 — CID 91357938

About [(8S,9S,12S,13R,16R)-13,20,22-trihydroxy-19-[(3-hydroxy-2-oxopropyl)amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

[(8S,9S,12S,13R,16R)-13,20,22-trihydroxy-19-[(3-hydroxy-2-oxopropyl)amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (PubChem CID 91357938) has the molecular formula C31H45N3O10 and a molecular weight of 619.71 g/mol. Its IUPAC name is [(8S,9S,12S,13R,16R)-13,20,22-trihydroxy-19-[(3-hydroxy-2-oxopropyl)amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(8S,9S,12S,13R,16R)-13,20,22-trihydroxy-19-[(3-hydroxy-2-oxopropyl)amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 91357938
• Molecular Formula: C31H45N3O10
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.31
• IUPAC Name: [(8S,9S,12S,13R,16R)-13,20,22-trihydroxy-19-[(3-hydroxy-2-oxopropyl)amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• SMILES: COC1C[C@H](C)Cc2c(O)c(cc(O)c2NCC(=O)CO)NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)C(C)=C[C@H](C)[C@H]1O
• InChI: InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/t16-,18+,24+,25?,27-,29+/m1/s1
• InChIKey: CJJDRFODDVHLQF-HAZPVDEJSA-N
• XLogP: 2.53
• TPSA: 209.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,12S,13R,16R)-13,20,22-trihydroxy-19-[(3-hydroxy-2-oxopropyl)amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The IUPAC name of [(8S,9S,12S,13R,16R)-13,20,22-trihydroxy-19-[(3-hydroxy-2-oxopropyl)amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (CID 91357938) is [(8S,9S,12S,13R,16R)-13,20,22-trihydroxy-19-[(3-hydroxy-2-oxopropyl)amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

What is the SMILES notation for [(8S,9S,12S,13R,16R)-13,20,22-trihydroxy-19-[(3-hydroxy-2-oxopropyl)amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The canonical SMILES for [(8S,9S,12S,13R,16R)-13,20,22-trihydroxy-19-[(3-hydroxy-2-oxopropyl)amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is COC1C[C@H](C)Cc2c(O)c(cc(O)c2NCC(=O)CO)NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)C(C)=C[C@H](C)[C@H]1O.

What is the InChIKey of [(8S,9S,12S,13R,16R)-13,20,22-trihydroxy-19-[(3-hydroxy-2-oxopropyl)amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The InChIKey is CJJDRFODDVHLQF-HAZPVDEJSA-N. The full InChI is InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/t16-,18+,24+,25?,27-,29+/m1/s1.

What are the key properties of [(8S,9S,12S,13R,16R)-13,20,22-trihydroxy-19-[(3-hydroxy-2-oxopropyl)amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

[(8S,9S,12S,13R,16R)-13,20,22-trihydroxy-19-[(3-hydroxy-2-oxopropyl)amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate has a molecular weight of 619.71 g/mol, XLogP of 2.53, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,12S,13R,16R)-13,20,22-trihydroxy-19-[(3-hydroxy-2-oxopropyl)amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is sourced from PubChem (CID 91357938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).