(2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxymethyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid

C56H69N3O21 — CID 160640585

About (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxymethyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid

(2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxymethyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid (PubChem CID 160640585) has the molecular formula C56H69N3O21 and a molecular weight of 1120.17 g/mol. Its IUPAC name is (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxymethyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxymethyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid
• PubChem CID: 160640585
• Molecular Formula: C56H69N3O21
• Molecular Weight: 1120.17 g/mol
• Exact Mass: 1119.44
• IUPAC Name: (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxymethyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid
• SMILES: C=C1Oc2ccccc2C=C1COC1C(O)[C@@H](OCC2CC(n3cc(-c4ccccc4)nn3)[C@@H](O[C@@H]3OC(C)[C@@H](O)[C@H](O)C3O)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)C(O[C@@H](CCC)C(=O)O)C3OC(=O)c3ccccc3)C2)OC(CO)[C@H]1O
• InChI: InChI=1S/C56H69N3O21/c1-4-13-38(52(68)69)75-50-44(64)41(25-61)78-56(51(50)79-53(70)32-16-9-6-10-17-32)76-39-21-30(26-72-54-47(67)49(43(63)40(24-60)77-54)71-27-34-22-33-18-11-12-19-37(33)73-28(34)2)20-36(59-23-35(57-58-59)31-14-7-5-8-15-31)48(39)80-55-46(66)45(65)42(62)29(3)74-55/h5-12,14-19,22-23,29-30,36,38-51,54-56,60-67H,2,4,13,20-21,24-27H2,1,3H3,(H,68,69)/t29?,30?,36?,38-,39+,40?,41-,42+,43+,44-,45-,46?,47?,48+,49?,50?,51?,54-,55-,56+/m0/s1
• InChIKey: UNVXUBXBPHKPOZ-SXAYSXKSSA-N
• XLogP: 1.27
• TPSA: 339.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.17
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxymethyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid?

The IUPAC name of (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxymethyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid (CID 160640585) is (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxymethyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid.

What is the SMILES notation for (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxymethyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid?

The canonical SMILES for (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxymethyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid is C=C1Oc2ccccc2C=C1COC1C(O)[C@@H](OCC2CC(n3cc(-c4ccccc4)nn3)[C@@H](O[C@@H]3OC(C)[C@@H](O)[C@H](O)C3O)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)C(O[C@@H](CCC)C(=O)O)C3OC(=O)c3ccccc3)C2)OC(CO)[C@H]1O.

What is the InChIKey of (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxymethyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid?

The InChIKey is UNVXUBXBPHKPOZ-SXAYSXKSSA-N. The full InChI is InChI=1S/C56H69N3O21/c1-4-13-38(52(68)69)75-50-44(64)41(25-61)78-56(51(50)79-53(70)32-16-9-6-10-17-32)76-39-21-30(26-72-54-47(67)49(43(63)40(24-60)77-54)71-27-34-22-33-18-11-12-19-37(33)73-28(34)2)20-36(59-23-35(57-58-59)31-14-7-5-8-15-31)48(39)80-55-46(66)45(65)42(62)29(3)74-55/h5-12,14-19,22-23,29-30,36,38-51,54-56,60-67H,2,4,13,20-21,24-27H2,1,3H3,(H,68,69)/t29?,30?,36?,38-,39+,40?,41-,42+,43+,44-,45-,46?,47?,48+,49?,50?,51?,54-,55-,56+/m0/s1.

What are the key properties of (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxymethyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid?

(2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxymethyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid has a molecular weight of 1120.17 g/mol, XLogP of 1.27, 21 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxymethyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid is sourced from PubChem (CID 160640585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).