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

C41H54N4O10 — CID 91306677

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

[(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate (PubChem CID 91306677) has the molecular formula C41H54N4O10 and a molecular weight of 762.90 g/mol. Its IUPAC name is [(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate
• PubChem CID: 91306677
• Molecular Formula: C41H54N4O10
• Molecular Weight: 762.90 g/mol
• Exact Mass: 762.38
• IUPAC Name: [(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate
• SMILES: CO[C@H]1C=CC=C(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(CCN4CCOCC4)cc3)c(c2O)C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O
• InChI: InChI=1S/C41H54N4O10/c1-24-20-30-35(44-40(50)29-12-10-28(11-13-29)14-15-45-16-18-54-19-17-45)32(46)23-31(37(30)48)43-39(49)25(2)8-7-9-33(52-5)38(55-41(42)51)27(4)22-26(3)36(47)34(21-24)53-6/h7-13,20,22-23,26,33-34,36,38,46-48H,14-19,21H2,1-6H3,(H2,42,51)(H,43,49)(H,44,50)/t26-,33-,34-,36+,38-/m0/s1
• InChIKey: KGIHGXUNDNJVLJ-MXLJBCTFSA-N
• XLogP: 4.91
• TPSA: 202.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.90
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	6
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,14S)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

The IUPAC name of [(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate (CID 91306677) is [(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate.

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

The canonical SMILES for [(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate is CO[C@H]1C=CC=C(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(CCN4CCOCC4)cc3)c(c2O)C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O.

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

The InChIKey is KGIHGXUNDNJVLJ-MXLJBCTFSA-N. The full InChI is InChI=1S/C41H54N4O10/c1-24-20-30-35(44-40(50)29-12-10-28(11-13-29)14-15-45-16-18-54-19-17-45)32(46)23-31(37(30)48)43-39(49)25(2)8-7-9-33(52-5)38(55-41(42)51)27(4)22-26(3)36(47)34(21-24)53-6/h7-13,20,22-23,26,33-34,36,38,46-48H,14-19,21H2,1-6H3,(H2,42,51)(H,43,49)(H,44,50)/t26-,33-,34-,36+,38-/m0/s1.

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

[(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate has a molecular weight of 762.90 g/mol, XLogP of 4.91, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate is sourced from PubChem (CID 91306677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).