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

C33H45NO11 — CID 98099880

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

[(1R,2R,3R,4R,5R,6R,7S,8R,9S,10S,13R,14S,16R,17R,18S)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 98099880) has the molecular formula C33H45NO11 and a molecular weight of 631.72 g/mol. Its IUPAC name is [(1R,2R,3R,4R,5R,6R,7S,8R,9S,10S,13R,14S,16R,17R,18S)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,4R,5R,6R,7S,8R,9S,10S,13R,14S,16R,17R,18S)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• PubChem CID: 98099880
• Molecular Formula: C33H45NO11
• Molecular Weight: 631.72 g/mol
• Exact Mass: 631.30
• IUPAC Name: [(1R,2R,3R,4R,5R,6R,7S,8R,9S,10S,13R,14S,16R,17R,18S)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• SMILES: COC[C@]12CN(C)[C@H]3[C@H]4[C@@H](OC)[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@H]3OC)[C@H](OC)C[C@@H]2O
• InChI: InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19+,20-,21-,22-,23-,24+,25+,26+,27-,28-,30+,31-,32-,33-/m1/s1
• InChIKey: XUHJBXVYNBQQBD-OLTJUPGYSA-N
• XLogP: 0.26
• TPSA: 153.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.72
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(1R,2R,3R,4R,5R,6R,7S,8R,9S,10S,13R,14S,16R,17R,18S)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 98099880) is [(1R,2R,3R,4R,5R,6R,7S,8R,9S,10S,13R,14S,16R,17R,18S)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-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,3R,4R,5R,6R,7S,8R,9S,10S,13R,14S,16R,17R,18S)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The canonical SMILES for [(1R,2R,3R,4R,5R,6R,7S,8R,9S,10S,13R,14S,16R,17R,18S)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is COC[C@]12CN(C)[C@H]3[C@H]4[C@@H](OC)[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@H]3OC)[C@H](OC)C[C@@H]2O.

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

The InChIKey is XUHJBXVYNBQQBD-OLTJUPGYSA-N. The full InChI is InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/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,3R,4R,5R,6R,7S,8R,9S,10S,13R,14S,16R,17R,18S)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

[(1R,2R,3R,4R,5R,6R,7S,8R,9S,10S,13R,14S,16R,17R,18S)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 631.72 g/mol, XLogP of 0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,4R,5R,6R,7S,8R,9S,10S,13R,14S,16R,17R,18S)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 98099880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).