[(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate

C34H37NO12 — CID 25210136

About [(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate

[(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate (PubChem CID 25210136) has the molecular formula C34H37NO12 and a molecular weight of 651.67 g/mol. Its IUPAC name is [(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
• PubChem CID: 25210136
• Molecular Formula: C34H37NO12
• Molecular Weight: 651.67 g/mol
• Exact Mass: 651.23
• IUPAC Name: [(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
• SMILES: C=C1[C@H]2C(=O)[C@H]3[C@@H]4N(C)[C@@H]5[C@@H](O)[C@@]3([C@@H]([C@@H]2OC(C)=O)[C@@]42[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@](C)(C=O)[C@@H]52)[C@H]1O
• InChI: InChI=1S/C34H37NO12/c1-13-18-21(40)19-26-34-24(20(35(26)6)28(42)33(19,27(13)41)25(34)22(18)44-14(2)37)32(5,12-36)29(45-15(3)38)23(30(34)46-16(4)39)47-31(43)17-10-8-7-9-11-17/h7-12,18-20,22-30,41-42H,1H2,2-6H3/t18-,19-,20-,22+,23-,24+,25+,26-,27-,28+,29-,30+,32-,33-,34+/m0/s1
• InChIKey: BXHNPANVAVZGPS-RKTXYEOYSA-N
• XLogP: 0.25
• TPSA: 183.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.67
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	2
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,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate?

The IUPAC name of [(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate (CID 25210136) is [(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate.

What is the SMILES notation for [(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate?

The canonical SMILES for [(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate is C=C1[C@H]2C(=O)[C@H]3[C@@H]4N(C)[C@@H]5[C@@H](O)[C@@]3([C@@H]([C@@H]2OC(C)=O)[C@@]42[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@](C)(C=O)[C@@H]52)[C@H]1O.

What is the InChIKey of [(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate?

The InChIKey is BXHNPANVAVZGPS-RKTXYEOYSA-N. The full InChI is InChI=1S/C34H37NO12/c1-13-18-21(40)19-26-34-24(20(35(26)6)28(42)33(19,27(13)41)25(34)22(18)44-14(2)37)32(5,12-36)29(45-15(3)38)23(30(34)46-16(4)39)47-31(43)17-10-8-7-9-11-17/h7-12,18-20,22-30,41-42H,1H2,2-6H3/t18-,19-,20-,22+,23-,24+,25+,26-,27-,28+,29-,30+,32-,33-,34+/m0/s1.

What are the key properties of [(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate?

[(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate has a molecular weight of 651.67 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate is sourced from PubChem (CID 25210136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).