[(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate

C32H46N4O9 — CID 91444979

About [(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate

[(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate (PubChem CID 91444979) has the molecular formula C32H46N4O9 and a molecular weight of 630.74 g/mol. Its IUPAC name is [(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate.

Molecular Properties

• Compound Name: [(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate
• PubChem CID: 91444979
• Molecular Formula: C32H46N4O9
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.33
• IUPAC Name: [(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate
• SMILES: CO[C@H]1C=CC=C(C)C(=O)Nc2cc(O)c(/N=C/CN(C)C)c(c2O)C[C@@H](C)C[C@H](OC)[C@H]2OC(O)C(=CC2C)[C@@H]1OC(N)=O
• InChI: InChI=1S/C32H46N4O9/c1-17-13-20-26(34-11-12-36(4)5)23(37)16-22(27(20)38)35-30(39)18(2)9-8-10-24(42-6)29(45-32(33)41)21-15-19(3)28(44-31(21)40)25(14-17)43-7/h8-11,15-17,19,24-25,28-29,31,37-38,40H,12-14H2,1-7H3,(H2,33,41)(H,35,39)/b10-8?,18-9?,34-11+/t17-,19?,24+,25+,28+,29+,31?/m1/s1
• InChIKey: YLOBPNNPQLZTFE-GSSTZQNYSA-N
• XLogP: 3.16
• TPSA: 185.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate?

The IUPAC name of [(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate (CID 91444979) is [(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate.

What is the SMILES notation for [(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate?

The canonical SMILES for [(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate is CO[C@H]1C=CC=C(C)C(=O)Nc2cc(O)c(/N=C/CN(C)C)c(c2O)C[C@@H](C)C[C@H](OC)[C@H]2OC(O)C(=CC2C)[C@@H]1OC(N)=O.

What is the InChIKey of [(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate?

The InChIKey is YLOBPNNPQLZTFE-GSSTZQNYSA-N. The full InChI is InChI=1S/C32H46N4O9/c1-17-13-20-26(34-11-12-36(4)5)23(37)16-22(27(20)38)35-30(39)18(2)9-8-10-24(42-6)29(45-32(33)41)21-15-19(3)28(44-31(21)40)25(14-17)43-7/h8-11,15-17,19,24-25,28-29,31,37-38,40H,12-14H2,1-7H3,(H2,33,41)(H,35,39)/b10-8?,18-9?,34-11+/t17-,19?,24+,25+,28+,29+,31?/m1/s1.

What are the key properties of [(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate?

[(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate has a molecular weight of 630.74 g/mol, XLogP of 3.16, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4R,17S,18S)-7-[2-(dimethylamino)ethylideneamino]-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6(24),7,9,13,15,19(23)-hexaen-18-yl] carbamate is sourced from PubChem (CID 91444979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).