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

C39H41NO10 — CID 163106197

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

[(1R,2R,3S,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-diacetyloxy-13-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate (PubChem CID 163106197) has the molecular formula C39H41NO10 and a molecular weight of 683.75 g/mol. Its IUPAC name is [(1R,2R,3S,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-diacetyloxy-13-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3S,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-diacetyloxy-13-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
• PubChem CID: 163106197
• Molecular Formula: C39H41NO10
• Molecular Weight: 683.75 g/mol
• Exact Mass: 683.27
• IUPAC Name: [(1R,2R,3S,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-diacetyloxy-13-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-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[C@@](C)(C=O)[C@H]1[C@H]([C@H]3O)N(C)[C@H]42
• InChI: InChI=1S/C39H41NO10/c1-19-16-38-26-28(50-36(46)23-14-10-7-11-15-23)25(19)29(47-20(2)42)31(38)39-30(27(33(38)44)40(5)32(26)39)37(4,18-41)17-24(34(39)48-21(3)43)49-35(45)22-12-8-6-9-13-22/h6-15,18,24-34,44H,1,16-17H2,2-5H3/t24-,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,37-,38-,39-/m0/s1
• InChIKey: UPVSLTRGRHOLGB-KXOMOLJRSA-N
• XLogP: 3.39
• TPSA: 145.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.75
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [(1R,2R,3S,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-diacetyloxy-13-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate (CID 163106197) is [(1R,2R,3S,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-diacetyloxy-13-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate.

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

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

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

The InChIKey is UPVSLTRGRHOLGB-KXOMOLJRSA-N. The full InChI is InChI=1S/C39H41NO10/c1-19-16-38-26-28(50-36(46)23-14-10-7-11-15-23)25(19)29(47-20(2)42)31(38)39-30(27(33(38)44)40(5)32(26)39)37(4,18-41)17-24(34(39)48-21(3)43)49-35(45)22-12-8-6-9-13-22/h6-15,18,24-34,44H,1,16-17H2,2-5H3/t24-,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,37-,38-,39-/m0/s1.

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

[(1R,2R,3S,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-diacetyloxy-13-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate has a molecular weight of 683.75 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-diacetyloxy-13-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate is sourced from PubChem (CID 163106197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).