[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate

C53H85O28+ — CID 162803713

About [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate

[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate (PubChem CID 162803713) has the molecular formula C53H85O28+ and a molecular weight of 1170.23 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate
• PubChem CID: 162803713
• Molecular Formula: C53H85O28+
• Molecular Weight: 1170.23 g/mol
• Exact Mass: 1169.52
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate
• SMILES: COC1CC(C=CC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4CC5C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC(O)CC5[OH+]C4C4CC(O)C(O)C(O)C4)O[C@H](COC(=O)C=CC4CCC(O)C(OC)C4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CCC1O
• InChI: InChI=1S/C53H84O28/c1-71-32-11-21(3-7-26(32)56)5-9-38(60)73-19-36-42(64)45(67)48(70)52(79-36)81-50-46(68)43(65)37(20-74-39(61)10-6-22-4-8-27(57)33(12-22)72-2)80-53(50)77-34-17-25-30(75-49(34)23-13-28(58)40(62)29(59)14-23)15-24(55)16-31(25)76-51-47(69)44(66)41(63)35(18-54)78-51/h5-6,9-10,21-37,40-59,62-70H,3-4,7-8,11-20H2,1-2H3/p+1/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,40?,41-,42-,43-,44+,45+,46+,47-,48-,49?,50-,51-,52+,53-/m1/s1
• InChIKey: WKMXKNOQXNIHOE-RXORIFKTSA-O
• XLogP: -6.32
• TPSA: 442.69 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.23
LogP ≤ 5	-6.32
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate (CID 162803713) is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate is COC1CC(C=CC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4CC5C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC(O)CC5[OH+]C4C4CC(O)C(O)C(O)C4)O[C@H](COC(=O)C=CC4CCC(O)C(OC)C4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CCC1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate?

The InChIKey is WKMXKNOQXNIHOE-RXORIFKTSA-O. The full InChI is InChI=1S/C53H84O28/c1-71-32-11-21(3-7-26(32)56)5-9-38(60)73-19-36-42(64)45(67)48(70)52(79-36)81-50-46(68)43(65)37(20-74-39(61)10-6-22-4-8-27(57)33(12-22)72-2)80-53(50)77-34-17-25-30(75-49(34)23-13-28(58)40(62)29(59)14-23)15-24(55)16-31(25)76-51-47(69)44(66)41(63)35(18-54)78-51/h5-6,9-10,21-37,40-59,62-70H,3-4,7-8,11-20H2,1-2H3/p+1/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,40?,41-,42-,43-,44+,45+,46+,47-,48-,49?,50-,51-,52+,53-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate?

[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate has a molecular weight of 1170.23 g/mol, XLogP of -6.32, 18 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162803713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).