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

C33H43NO10 — CID 5459121

IUPAC[(2R,3R,6S,8R,9R,10S,13S,17R)-8-acetyloxy-11-formyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILESCOC[C@@]12CCC(OC)C34[C@@H]5CC6(O)C(OC)C[C@@](OC(C)=O)([C@H]5C6OC(=O)c5ccccc5)[C@@H](C(OC)[C@@H]31)[C@@H]4N(C=O)C2
InChIInChI=1S/C33H43NO10/c1-18(36)44-32-14-22(41-4)31(38)13-20(23(32)28(31)43-29(37)19-9-7-6-8-10-19)33-21(40-3)11-12-30(16-39-2)15-34(17-35)27(33)24(32)25(42-5)26(30)33/h6-10,17,20-28,38H,11-16H2,1-5H3/t20-,21?,22?,23-,24+,25?,26-,27+,28?,30+,31?,32-,33?/m1/s1
InChIKeyGBMABZYFIUYWPG-ZAIPHGFDSA-N
MW613.70 g/mol
LogP1.84
Rot. Bonds9

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

[(2R,3R,6S,8R,9R,10S,13S,17R)-8-acetyloxy-11-formyl-5-hydroxy-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 5459121) has the molecular formula C33H43NO10 and a molecular weight of 613.70 g/mol. Its IUPAC name is [(2R,3R,6S,8R,9R,10S,13S,17R)-8-acetyloxy-11-formyl-5-hydroxy-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[(2R,3R,6S,8R,9R,10S,13S,17R)-8-acetyloxy-11-formyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID5459121
Molecular FormulaC33H43NO10
Molecular Weight613.70 g/mol
Exact Mass613.29
IUPAC Name[(2R,3R,6S,8R,9R,10S,13S,17R)-8-acetyloxy-11-formyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILESCOC[C@@]12CCC(OC)C34[C@@H]5CC6(O)C(OC)C[C@@](OC(C)=O)([C@H]5C6OC(=O)c5ccccc5)[C@@H](C(OC)[C@@H]31)[C@@H]4N(C=O)C2
InChIInChI=1S/C33H43NO10/c1-18(36)44-32-14-22(41-4)31(38)13-20(23(32)28(31)43-29(37)19-9-7-6-8-10-19)33-21(40-3)11-12-30(16-39-2)15-34(17-35)27(33)24(32)25(42-5)26(30)33/h6-10,17,20-28,38H,11-16H2,1-5H3/t20-,21?,22?,23-,24+,25?,26-,27+,28?,30+,31?,32-,33?/m1/s1
InChIKeyGBMABZYFIUYWPG-ZAIPHGFDSA-N
XLogP1.84
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.70
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S,8R,9R,10S,13S,17R)-8-acetyloxy-11-formyl-5-hydroxy-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 [(2R,3R,6S,8R,9R,10S,13S,17R)-8-acetyloxy-11-formyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 5459121) is [(2R,3R,6S,8R,9R,10S,13S,17R)-8-acetyloxy-11-formyl-5-hydroxy-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 [(2R,3R,6S,8R,9R,10S,13S,17R)-8-acetyloxy-11-formyl-5-hydroxy-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 [(2R,3R,6S,8R,9R,10S,13S,17R)-8-acetyloxy-11-formyl-5-hydroxy-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@@]12CCC(OC)C34[C@@H]5CC6(O)C(OC)C[C@@](OC(C)=O)([C@H]5C6OC(=O)c5ccccc5)[C@@H](C(OC)[C@@H]31)[C@@H]4N(C=O)C2.
What is the InChIKey of [(2R,3R,6S,8R,9R,10S,13S,17R)-8-acetyloxy-11-formyl-5-hydroxy-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 GBMABZYFIUYWPG-ZAIPHGFDSA-N. The full InChI is InChI=1S/C33H43NO10/c1-18(36)44-32-14-22(41-4)31(38)13-20(23(32)28(31)43-29(37)19-9-7-6-8-10-19)33-21(40-3)11-12-30(16-39-2)15-34(17-35)27(33)24(32)25(42-5)26(30)33/h6-10,17,20-28,38H,11-16H2,1-5H3/t20-,21?,22?,23-,24+,25?,26-,27+,28?,30+,31?,32-,33?/m1/s1.
What are the key properties of [(2R,3R,6S,8R,9R,10S,13S,17R)-8-acetyloxy-11-formyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
[(2R,3R,6S,8R,9R,10S,13S,17R)-8-acetyloxy-11-formyl-5-hydroxy-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 613.70 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S,8R,9R,10S,13S,17R)-8-acetyloxy-11-formyl-5-hydroxy-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 5459121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).