[(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate

C41H43NO12 — CID 163086916

About [(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate

[(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate (PubChem CID 163086916) has the molecular formula C41H43NO12 and a molecular weight of 741.79 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate
• PubChem CID: 163086916
• Molecular Formula: C41H43NO12
• Molecular Weight: 741.79 g/mol
• Exact Mass: 741.28
• IUPAC Name: [(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate
• SMILES: C=C1C[C@]23[C@H]4[C@@H](OC(=O)c5ccccc5)[C@H]1[C@@H](OC(C)=O)[C@H]2[C@]12[C@H](OC(C)=O)[C@@H](OC(=O)c5ccccc5)[C@H](OC(C)=O)[C@@](C)(C=O)[C@H]1[C@H]([C@H]3O)N(C)[C@H]42
• InChI: InChI=1S/C41H43NO12/c1-19-17-40-26-28(53-37(48)23-13-9-7-10-14-23)25(19)29(50-20(2)44)32(40)41-31(27(34(40)47)42(6)33(26)41)39(5,18-43)35(51-21(3)45)30(36(41)52-22(4)46)54-38(49)24-15-11-8-12-16-24/h7-16,18,25-36,47H,1,17H2,2-6H3/t25-,26-,27+,28-,29+,30-,31+,32+,33+,34+,35-,36+,39-,40-,41+/m0/s1
• InChIKey: XDDAEJYWWRYPIF-RCUIIBFYSA-N
• XLogP: 2.93
• TPSA: 172.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.79
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate?

The IUPAC name of [(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate (CID 163086916) is [(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate.

What is the SMILES notation for [(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate?

The canonical SMILES for [(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate is C=C1C[C@]23[C@H]4[C@@H](OC(=O)c5ccccc5)[C@H]1[C@@H](OC(C)=O)[C@H]2[C@]12[C@H](OC(C)=O)[C@@H](OC(=O)c5ccccc5)[C@H](OC(C)=O)[C@@](C)(C=O)[C@H]1[C@H]([C@H]3O)N(C)[C@H]42.

What is the InChIKey of [(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate?

The InChIKey is XDDAEJYWWRYPIF-RCUIIBFYSA-N. The full InChI is InChI=1S/C41H43NO12/c1-19-17-40-26-28(53-37(48)23-13-9-7-10-14-23)25(19)29(50-20(2)44)32(40)41-31(27(34(40)47)42(6)33(26)41)39(5,18-43)35(51-21(3)45)30(36(41)52-22(4)46)54-38(49)24-15-11-8-12-16-24/h7-16,18,25-36,47H,1,17H2,2-6H3/t25-,26-,27+,28-,29+,30-,31+,32+,33+,34+,35-,36+,39-,40-,41+/m0/s1.

What are the key properties of [(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate?

[(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate has a molecular weight of 741.79 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate is sourced from PubChem (CID 163086916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).