(2S,3S,4S,5S)-2-[[1-[[(2R,3S,4S,5S,6S)-6-[[1-[[(2R,3S,4S)-5-[(1S,3R,4S,5R)-4-chloro-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-6-[(4-methyltriazol-1-yl)methyl]oxane-3,4,5-triol

C34H51Cl2N9O17 — CID 170924567

About (2S,3S,4S,5S)-2-[[1-[[(2R,3S,4S,5S,6S)-6-[[1-[[(2R,3S,4S)-5-[(1S,3R,4S,5R)-4-chloro-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-6-[(4-methyltriazol-1-yl)methyl]oxane-3,4,5-triol

(2S,3S,4S,5S)-2-[[1-[[(2R,3S,4S,5S,6S)-6-[[1-[[(2R,3S,4S)-5-[(1S,3R,4S,5R)-4-chloro-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-6-[(4-methyltriazol-1-yl)methyl]oxane-3,4,5-triol (PubChem CID 170924567) has the molecular formula C34H51Cl2N9O17 and a molecular weight of 928.73 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-[[1-[[(2R,3S,4S,5S,6S)-6-[[1-[[(2R,3S,4S)-5-[(1S,3R,4S,5R)-4-chloro-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-6-[(4-methyltriazol-1-yl)methyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-2-[[1-[[(2R,3S,4S,5S,6S)-6-[[1-[[(2R,3S,4S)-5-[(1S,3R,4S,5R)-4-chloro-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-6-[(4-methyltriazol-1-yl)methyl]oxane-3,4,5-triol
• PubChem CID: 170924567
• Molecular Formula: C34H51Cl2N9O17
• Molecular Weight: 928.73 g/mol
• Exact Mass: 927.28
• IUPAC Name: (2S,3S,4S,5S)-2-[[1-[[(2R,3S,4S,5S,6S)-6-[[1-[[(2R,3S,4S)-5-[(1S,3R,4S,5R)-4-chloro-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-6-[(4-methyltriazol-1-yl)methyl]oxane-3,4,5-triol
• SMILES: Cc1cn(CC2O[C@H](OCc3cn(C[C@H]4O[C@H](OCc5cn(C[C@H]6OC(CCl)(O[C@H]7C[C@H](CO)[C@H](Cl)[C@H](O)C7O)[C@@H](O)[C@@H]6O)nn5)[C@@H](O)[C@@H](O)[C@@H]4O)nn3)[C@@H](O)[C@@H](O)[C@@H]2O)nn1
• InChI: InChI=1S/C34H51Cl2N9O17/c1-13-3-43(40-37-13)6-18-23(48)27(52)29(54)32(59-18)57-10-15-4-44(41-38-15)7-19-24(49)28(53)30(55)33(60-19)58-11-16-5-45(42-39-16)8-20-25(50)31(56)34(12-35,62-20)61-17-2-14(9-46)21(36)26(51)22(17)47/h3-5,14,17-33,46-56H,2,6-12H2,1H3/t14-,17+,18?,19-,20-,21+,22?,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34?/m1/s1
• InChIKey: HMILOWDWEDLVGO-UHIBFQSNSA-N
• XLogP: -6.40
• TPSA: 370.04 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.73
LogP ≤ 5	-6.40
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-[[1-[[(2R,3S,4S,5S,6S)-6-[[1-[[(2R,3S,4S)-5-[(1S,3R,4S,5R)-4-chloro-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-6-[(4-methyltriazol-1-yl)methyl]oxane-3,4,5-triol?

The IUPAC name of (2S,3S,4S,5S)-2-[[1-[[(2R,3S,4S,5S,6S)-6-[[1-[[(2R,3S,4S)-5-[(1S,3R,4S,5R)-4-chloro-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-6-[(4-methyltriazol-1-yl)methyl]oxane-3,4,5-triol (CID 170924567) is (2S,3S,4S,5S)-2-[[1-[[(2R,3S,4S,5S,6S)-6-[[1-[[(2R,3S,4S)-5-[(1S,3R,4S,5R)-4-chloro-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-6-[(4-methyltriazol-1-yl)methyl]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4S,5S)-2-[[1-[[(2R,3S,4S,5S,6S)-6-[[1-[[(2R,3S,4S)-5-[(1S,3R,4S,5R)-4-chloro-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-6-[(4-methyltriazol-1-yl)methyl]oxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4S,5S)-2-[[1-[[(2R,3S,4S,5S,6S)-6-[[1-[[(2R,3S,4S)-5-[(1S,3R,4S,5R)-4-chloro-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-6-[(4-methyltriazol-1-yl)methyl]oxane-3,4,5-triol is Cc1cn(CC2O[C@H](OCc3cn(C[C@H]4O[C@H](OCc5cn(C[C@H]6OC(CCl)(O[C@H]7C[C@H](CO)[C@H](Cl)[C@H](O)C7O)[C@@H](O)[C@@H]6O)nn5)[C@@H](O)[C@@H](O)[C@@H]4O)nn3)[C@@H](O)[C@@H](O)[C@@H]2O)nn1.

What is the InChIKey of (2S,3S,4S,5S)-2-[[1-[[(2R,3S,4S,5S,6S)-6-[[1-[[(2R,3S,4S)-5-[(1S,3R,4S,5R)-4-chloro-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-6-[(4-methyltriazol-1-yl)methyl]oxane-3,4,5-triol?

The InChIKey is HMILOWDWEDLVGO-UHIBFQSNSA-N. The full InChI is InChI=1S/C34H51Cl2N9O17/c1-13-3-43(40-37-13)6-18-23(48)27(52)29(54)32(59-18)57-10-15-4-44(41-38-15)7-19-24(49)28(53)30(55)33(60-19)58-11-16-5-45(42-39-16)8-20-25(50)31(56)34(12-35,62-20)61-17-2-14(9-46)21(36)26(51)22(17)47/h3-5,14,17-33,46-56H,2,6-12H2,1H3/t14-,17+,18?,19-,20-,21+,22?,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34?/m1/s1.

What are the key properties of (2S,3S,4S,5S)-2-[[1-[[(2R,3S,4S,5S,6S)-6-[[1-[[(2R,3S,4S)-5-[(1S,3R,4S,5R)-4-chloro-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-6-[(4-methyltriazol-1-yl)methyl]oxane-3,4,5-triol?

(2S,3S,4S,5S)-2-[[1-[[(2R,3S,4S,5S,6S)-6-[[1-[[(2R,3S,4S)-5-[(1S,3R,4S,5R)-4-chloro-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-6-[(4-methyltriazol-1-yl)methyl]oxane-3,4,5-triol has a molecular weight of 928.73 g/mol, XLogP of -6.40, 16 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-2-[[1-[[(2R,3S,4S,5S,6S)-6-[[1-[[(2R,3S,4S)-5-[(1S,3R,4S,5R)-4-chloro-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-6-[(4-methyltriazol-1-yl)methyl]oxane-3,4,5-triol is sourced from PubChem (CID 170924567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).