[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[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-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate

C36H58O20 — CID 162812790

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[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-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[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-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (PubChem CID 162812790) has the molecular formula C36H58O20 and a molecular weight of 810.84 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[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-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[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-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162812790
• Molecular Formula: C36H58O20
• Molecular Weight: 810.84 g/mol
• Exact Mass: 810.35
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[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-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• SMILES: O=C(C=CC1CCC(O)C(O)C1)OC[C@H]1O[C@@H](OC2CC3C(CC(O)CC3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC2C2CC(O)C(O)C(O)C2)[C@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C36H58O20/c37-11-24-28(45)30(47)32(49)35(55-24)53-22-9-15(38)8-21-16(22)10-23(34(52-21)14-6-19(41)27(44)20(42)7-14)54-36-33(50)31(48)29(46)25(56-36)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h2,4,13-25,27-42,44-50H,1,3,5-12H2/t13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24-,25-,27?,28-,29-,30+,31?,32-,33-,34?,35-,36-/m1/s1
• InChIKey: GRSGHDUCVGDRIA-VLHSRFLDSA-N
• XLogP: -5.59
• TPSA: 335.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.84
LogP ≤ 5	-5.59
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[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-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[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-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (CID 162812790) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[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-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[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-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[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-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is O=C(C=CC1CCC(O)C(O)C1)OC[C@H]1O[C@@H](OC2CC3C(CC(O)CC3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC2C2CC(O)C(O)C(O)C2)[C@H](O)C(O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[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-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

The InChIKey is GRSGHDUCVGDRIA-VLHSRFLDSA-N. The full InChI is InChI=1S/C36H58O20/c37-11-24-28(45)30(47)32(49)35(55-24)53-22-9-15(38)8-21-16(22)10-23(34(52-21)14-6-19(41)27(44)20(42)7-14)54-36-33(50)31(48)29(46)25(56-36)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h2,4,13-25,27-42,44-50H,1,3,5-12H2/t13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24-,25-,27?,28-,29-,30+,31?,32-,33-,34?,35-,36-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[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-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[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-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate has a molecular weight of 810.84 g/mol, XLogP of -5.59, 10 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[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-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162812790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).