(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol

C38H63N3O8 — CID 45113600

About (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol (PubChem CID 45113600) has the molecular formula C38H63N3O8 and a molecular weight of 689.94 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 45113600
• Molecular Formula: C38H63N3O8
• Molecular Weight: 689.94 g/mol
• Exact Mass: 689.46
• IUPAC Name: (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
• SMILES: Cc1c(C)c2c(c(Cn3cc(CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)nn3)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
• InChI: InChI=1S/C38H63N3O8/c1-23(2)11-8-12-24(3)13-9-14-25(4)15-10-17-38(7)18-16-29-30(32(43)26(5)27(6)36(29)49-38)20-41-19-28(39-40-41)22-47-37-35(46)34(45)33(44)31(21-42)48-37/h19,23-25,31,33-35,37,42-46H,8-18,20-22H2,1-7H3/t24-,25-,31+,33+,34-,35+,37+,38-/m1/s1
• InChIKey: OFLYJCVFIZZZCU-NLMGGDJNSA-N
• XLogP: 5.49
• TPSA: 159.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.94
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol (CID 45113600) is (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol is Cc1c(C)c2c(c(Cn3cc(CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)nn3)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.

What is the InChIKey of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is OFLYJCVFIZZZCU-NLMGGDJNSA-N. The full InChI is InChI=1S/C38H63N3O8/c1-23(2)11-8-12-24(3)13-9-14-25(4)15-10-17-38(7)18-16-29-30(32(43)26(5)27(6)36(29)49-38)20-41-19-28(39-40-41)22-47-37-35(46)34(45)33(44)31(21-42)48-37/h19,23-25,31,33-35,37,42-46H,8-18,20-22H2,1-7H3/t24-,25-,31+,33+,34-,35+,37+,38-/m1/s1.

What are the key properties of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?

(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 689.94 g/mol, XLogP of 5.49, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 45113600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).