[(1R,2R,3S,4S,5S,6S,7R,8R,9R,10R,13S,14S,16S,17R,18S)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

C33H43NO12 — CID 163083542

About [(1R,2R,3S,4S,5S,6S,7R,8R,9R,10R,13S,14S,16S,17R,18S)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

[(1R,2R,3S,4S,5S,6S,7R,8R,9R,10R,13S,14S,16S,17R,18S)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 163083542) has the molecular formula C33H43NO12 and a molecular weight of 645.70 g/mol. Its IUPAC name is [(1R,2R,3S,4S,5S,6S,7R,8R,9R,10R,13S,14S,16S,17R,18S)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3S,4S,5S,6S,7R,8R,9R,10R,13S,14S,16S,17R,18S)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• PubChem CID: 163083542
• Molecular Formula: C33H43NO12
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.28
• IUPAC Name: [(1R,2R,3S,4S,5S,6S,7R,8R,9R,10R,13S,14S,16S,17R,18S)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• SMILES: COC[C@@]12CN(C=O)[C@@H]3[C@@H]4[C@@H](OC)[C@@H]1[C@]3([C@@H](OC)C[C@@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]1[C@]4(OC(C)=O)[C@H](O)[C@@H]2OC
• InChI: InChI=1S/C33H43NO12/c1-16(36)46-33-21-18(12-31(40,28(44-5)26(33)38)27(21)45-29(39)17-9-7-6-8-10-17)32-20(42-3)11-19(37)30(14-41-2)13-34(15-35)25(32)22(33)23(43-4)24(30)32/h6-10,15,18-28,37-38,40H,11-14H2,1-5H3/t18-,19+,20+,21+,22+,23-,24+,25-,26-,27+,28+,30-,31+,32-,33-/m1/s1
• InChIKey: SVQZFPSKTHNMRD-CQRNVSKBSA-N
• XLogP: -0.22
• TPSA: 170.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.70
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,5S,6S,7R,8R,9R,10R,13S,14S,16S,17R,18S)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The IUPAC name of [(1R,2R,3S,4S,5S,6S,7R,8R,9R,10R,13S,14S,16S,17R,18S)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 163083542) is [(1R,2R,3S,4S,5S,6S,7R,8R,9R,10R,13S,14S,16S,17R,18S)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

What is the SMILES notation for [(1R,2R,3S,4S,5S,6S,7R,8R,9R,10R,13S,14S,16S,17R,18S)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The canonical SMILES for [(1R,2R,3S,4S,5S,6S,7R,8R,9R,10R,13S,14S,16S,17R,18S)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is COC[C@@]12CN(C=O)[C@@H]3[C@@H]4[C@@H](OC)[C@@H]1[C@]3([C@@H](OC)C[C@@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]1[C@]4(OC(C)=O)[C@H](O)[C@@H]2OC.

What is the InChIKey of [(1R,2R,3S,4S,5S,6S,7R,8R,9R,10R,13S,14S,16S,17R,18S)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The InChIKey is SVQZFPSKTHNMRD-CQRNVSKBSA-N. The full InChI is InChI=1S/C33H43NO12/c1-16(36)46-33-21-18(12-31(40,28(44-5)26(33)38)27(21)45-29(39)17-9-7-6-8-10-17)32-20(42-3)11-19(37)30(14-41-2)13-34(15-35)25(32)22(33)23(43-4)24(30)32/h6-10,15,18-28,37-38,40H,11-14H2,1-5H3/t18-,19+,20+,21+,22+,23-,24+,25-,26-,27+,28+,30-,31+,32-,33-/m1/s1.

What are the key properties of [(1R,2R,3S,4S,5S,6S,7R,8R,9R,10R,13S,14S,16S,17R,18S)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

[(1R,2R,3S,4S,5S,6S,7R,8R,9R,10R,13S,14S,16S,17R,18S)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 645.70 g/mol, XLogP of -0.22, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4S,5S,6S,7R,8R,9R,10R,13S,14S,16S,17R,18S)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 163083542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).