[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoate

C78H122O44 — CID 162809704

About [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoate

[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoate (PubChem CID 162809704) has the molecular formula C78H122O44 and a molecular weight of 1763.79 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoate
• PubChem CID: 162809704
• Molecular Formula: C78H122O44
• Molecular Weight: 1763.79 g/mol
• Exact Mass: 1762.73
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoate
• SMILES: O=C(C=CC1CCC(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1)OC[C@H]1O[C@@H](OC2CCC(C=CC(=O)OC[C@H]3O[C@@H](OC4CC5C(CC(O)CC5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC4C4CCC(O)CC4)[C@H](O[C@@H]4O[C@H](COC(=O)C=CC5CCC(O)C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)CC2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C78H122O44/c79-23-45-54(90)60(96)66(102)74(116-45)112-41-21-34(83)20-40-35(41)22-44(71(110-40)32-7-9-33(82)10-8-32)115-78-72(122-77-70(106)64(100)58(94)49(120-77)27-108-53(89)16-6-31-2-12-37(85)43(19-31)114-76-68(104)62(98)56(92)47(25-81)118-76)65(101)59(95)50(121-78)28-109-51(87)14-4-29-3-13-39(38(86)17-29)111-73-69(105)63(99)57(93)48(119-73)26-107-52(88)15-5-30-1-11-36(84)42(18-30)113-75-67(103)61(97)55(91)46(24-80)117-75/h4-6,14-16,29-50,54-86,90-106H,1-3,7-13,17-28H2/t29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45-,46-,47-,48-,49-,50-,54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-,71?,72-,73-,74-,75-,76-,77+,78-/m1/s1
• InChIKey: LXDJWPZFXXBZIY-XTHPAMSTSA-N
• XLogP: -10.98
• TPSA: 704.64 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 44
• Rotatable Bonds: 28
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1763.79
LogP ≤ 5	-10.98
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoate (CID 162809704) is [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoate is O=C(C=CC1CCC(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1)OC[C@H]1O[C@@H](OC2CCC(C=CC(=O)OC[C@H]3O[C@@H](OC4CC5C(CC(O)CC5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC4C4CCC(O)CC4)[C@H](O[C@@H]4O[C@H](COC(=O)C=CC5CCC(O)C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)CC2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoate?

The InChIKey is LXDJWPZFXXBZIY-XTHPAMSTSA-N. The full InChI is InChI=1S/C78H122O44/c79-23-45-54(90)60(96)66(102)74(116-45)112-41-21-34(83)20-40-35(41)22-44(71(110-40)32-7-9-33(82)10-8-32)115-78-72(122-77-70(106)64(100)58(94)49(120-77)27-108-53(89)16-6-31-2-12-37(85)43(19-31)114-76-68(104)62(98)56(92)47(25-81)118-76)65(101)59(95)50(121-78)28-109-51(87)14-4-29-3-13-39(38(86)17-29)111-73-69(105)63(99)57(93)48(119-73)26-107-52(88)15-5-30-1-11-36(84)42(18-30)113-75-67(103)61(97)55(91)46(24-80)117-75/h4-6,14-16,29-50,54-86,90-106H,1-3,7-13,17-28H2/t29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45-,46-,47-,48-,49-,50-,54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-,71?,72-,73-,74-,75-,76-,77+,78-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoate?

[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoate has a molecular weight of 1763.79 g/mol, XLogP of -10.98, 28 rotatable bonds, 25 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoate is sourced from PubChem (CID 162809704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).