3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C60H92O34 — CID 162847958

About 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162847958) has the molecular formula C60H92O34 and a molecular weight of 1357.36 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162847958
• Molecular Formula: C60H92O34
• Molecular Weight: 1357.36 g/mol
• Exact Mass: 1356.55
• IUPAC Name: 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CC3C(O)CC(O)CC3OC2C2CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C(O[C@@H]3O[C@H](COC(=O)C=CC4CCC(O[C@@H]5O[C@H](COC(=O)C=CC6CCC(O)CC6)[C@@H](O)[C@H](O)[C@H]5O)CC4)[C@@H](O)[C@H](O)[C@H]3O)C2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C60H92O34/c61-19-35-44(71)48(75)53(80)58(91-35)88-32-13-25(56-34(17-29-30(64)15-27(63)16-31(29)87-56)90-60-55(82)51(78)47(74)38(94-60)22-85-42(69)18-39(65)66)14-33(43(32)70)89-59-54(81)50(77)46(73)37(93-59)21-84-41(68)12-6-24-3-9-28(10-4-24)86-57-52(79)49(76)45(72)36(92-57)20-83-40(67)11-5-23-1-7-26(62)8-2-23/h5-6,11-12,23-38,43-64,70-82H,1-4,7-10,13-22H2,(H,65,66)/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,38-,43?,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55-,56?,57-,58-,59-,60-/m1/s1
• InChIKey: GLYGGRMWGPNSDF-SAGZIWQCSA-N
• XLogP: -7.23
• TPSA: 543.18 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.36
LogP ≤ 5	-7.23
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162847958) is 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CC3C(O)CC(O)CC3OC2C2CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C(O[C@@H]3O[C@H](COC(=O)C=CC4CCC(O[C@@H]5O[C@H](COC(=O)C=CC6CCC(O)CC6)[C@@H](O)[C@H](O)[C@H]5O)CC4)[C@@H](O)[C@H](O)[C@H]3O)C2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is GLYGGRMWGPNSDF-SAGZIWQCSA-N. The full InChI is InChI=1S/C60H92O34/c61-19-35-44(71)48(75)53(80)58(91-35)88-32-13-25(56-34(17-29-30(64)15-27(63)16-31(29)87-56)90-60-55(82)51(78)47(74)38(94-60)22-85-42(69)18-39(65)66)14-33(43(32)70)89-59-54(81)50(77)46(73)37(93-59)21-84-41(68)12-6-24-3-9-28(10-4-24)86-57-52(79)49(76)45(72)36(92-57)20-83-40(67)11-5-23-1-7-26(62)8-2-23/h5-6,11-12,23-38,43-64,70-82H,1-4,7-10,13-22H2,(H,65,66)/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,38-,43?,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55-,56?,57-,58-,59-,60-/m1/s1.

What are the key properties of 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 1357.36 g/mol, XLogP of -7.23, 22 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162847958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).