benzyl N-[[(3S,5S,6S)-6-[(1R,3R,4R)-3-[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-2-hydroxy-6-methyl-4-(prop-2-ynylamino)cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate

C31H46N2O13 — CID 157216519

About benzyl N-[[(3S,5S,6S)-6-[(1R,3R,4R)-3-[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-2-hydroxy-6-methyl-4-(prop-2-ynylamino)cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate

benzyl N-[[(3S,5S,6S)-6-[(1R,3R,4R)-3-[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-2-hydroxy-6-methyl-4-(prop-2-ynylamino)cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate (PubChem CID 157216519) has the molecular formula C31H46N2O13 and a molecular weight of 654.71 g/mol. Its IUPAC name is benzyl N-[[(3S,5S,6S)-6-[(1R,3R,4R)-3-[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-2-hydroxy-6-methyl-4-(prop-2-ynylamino)cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[(3S,5S,6S)-6-[(1R,3R,4R)-3-[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-2-hydroxy-6-methyl-4-(prop-2-ynylamino)cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate
• PubChem CID: 157216519
• Molecular Formula: C31H46N2O13
• Molecular Weight: 654.71 g/mol
• Exact Mass: 654.30
• IUPAC Name: benzyl N-[[(3S,5S,6S)-6-[(1R,3R,4R)-3-[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-2-hydroxy-6-methyl-4-(prop-2-ynylamino)cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate
• SMILES: C#CCN[C@@H]1CC(C)[C@@H](O[C@H]2OC(CNC(=O)OCc3ccccc3)[C@@H](O)C(O)[C@@H]2O)C(O)[C@@H]1OC1O[C@H](CO)[C@@H](O)C(C)[C@H]1O
• InChI: InChI=1S/C31H46N2O13/c1-4-10-32-18-11-15(2)27(26(40)28(18)46-29-22(36)16(3)21(35)20(13-34)44-29)45-30-25(39)24(38)23(37)19(43-30)12-33-31(41)42-14-17-8-6-5-7-9-17/h1,5-9,15-16,18-30,32,34-40H,10-14H2,2-3H3,(H,33,41)/t15?,16?,18-,19?,20-,21+,22-,23-,24?,25+,26?,27-,28-,29?,30-/m1/s1
• InChIKey: JVXYBRFZVDMJLF-GEIBHYAGSA-N
• XLogP: -2.44
• TPSA: 228.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.71
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3S,5S,6S)-6-[(1R,3R,4R)-3-[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-2-hydroxy-6-methyl-4-(prop-2-ynylamino)cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[(3S,5S,6S)-6-[(1R,3R,4R)-3-[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-2-hydroxy-6-methyl-4-(prop-2-ynylamino)cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate (CID 157216519) is benzyl N-[[(3S,5S,6S)-6-[(1R,3R,4R)-3-[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-2-hydroxy-6-methyl-4-(prop-2-ynylamino)cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[(3S,5S,6S)-6-[(1R,3R,4R)-3-[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-2-hydroxy-6-methyl-4-(prop-2-ynylamino)cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[[(3S,5S,6S)-6-[(1R,3R,4R)-3-[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-2-hydroxy-6-methyl-4-(prop-2-ynylamino)cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate is C#CCN[C@@H]1CC(C)[C@@H](O[C@H]2OC(CNC(=O)OCc3ccccc3)[C@@H](O)C(O)[C@@H]2O)C(O)[C@@H]1OC1O[C@H](CO)[C@@H](O)C(C)[C@H]1O.

What is the InChIKey of benzyl N-[[(3S,5S,6S)-6-[(1R,3R,4R)-3-[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-2-hydroxy-6-methyl-4-(prop-2-ynylamino)cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?

The InChIKey is JVXYBRFZVDMJLF-GEIBHYAGSA-N. The full InChI is InChI=1S/C31H46N2O13/c1-4-10-32-18-11-15(2)27(26(40)28(18)46-29-22(36)16(3)21(35)20(13-34)44-29)45-30-25(39)24(38)23(37)19(43-30)12-33-31(41)42-14-17-8-6-5-7-9-17/h1,5-9,15-16,18-30,32,34-40H,10-14H2,2-3H3,(H,33,41)/t15?,16?,18-,19?,20-,21+,22-,23-,24?,25+,26?,27-,28-,29?,30-/m1/s1.

What are the key properties of benzyl N-[[(3S,5S,6S)-6-[(1R,3R,4R)-3-[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-2-hydroxy-6-methyl-4-(prop-2-ynylamino)cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?

benzyl N-[[(3S,5S,6S)-6-[(1R,3R,4R)-3-[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-2-hydroxy-6-methyl-4-(prop-2-ynylamino)cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate has a molecular weight of 654.71 g/mol, XLogP of -2.44, 11 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(3S,5S,6S)-6-[(1R,3R,4R)-3-[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-2-hydroxy-6-methyl-4-(prop-2-ynylamino)cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate is sourced from PubChem (CID 157216519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).