2-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[6-[6-[4-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

C59H102N2O40 — CID 161229344

About 2-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[6-[6-[4-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

2-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[6-[6-[4-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 161229344) has the molecular formula C59H102N2O40 and a molecular weight of 1479.44 g/mol. Its IUPAC name is 2-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[6-[6-[4-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

• Compound Name: 2-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[6-[6-[4-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
• PubChem CID: 161229344
• Molecular Formula: C59H102N2O40
• Molecular Weight: 1479.44 g/mol
• Exact Mass: 1478.60
• IUPAC Name: 2-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[6-[6-[4-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
• SMILES: CC1(C)C(CO)OC(OC2C(CO)OC(OC3C(CO)OC(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O.COC1OC(C)C(NC2C=C(CO)C(OC3OC(CO)C(OC4OC(C)C(NC5C=C(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C33H56N2O20.C26H46O20/c1-9-16(21(42)26(47)31(50-3)51-9)35-14-5-12(7-37)29(24(45)20(14)41)54-33-28(49)25(46)30(15(8-38)53-33)55-32-27(48)22(43)17(10(2)52-32)34-13-4-11(6-36)18(39)23(44)19(13)40;1-26(2)10(6-30)43-25(18(38)21(26)39)45-20-8(4-28)41-22(16(36)13(20)33)44-19-9(5-29)42-24(17(37)14(19)34)46-23-15(35)12(32)11(31)7(3-27)40-23/h4-5,9-10,13-49H,6-8H2,1-3H3;7-25,27-39H,3-6H2,1-2H3
• InChIKey: UYNUSPIOEMHHDD-UHFFFAOYSA-N
• XLogP: -16.99
• TPSA: 690.26 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 42
• Rotatable Bonds: 22
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.44
LogP ≤ 5	-16.99
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[6-[6-[4-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The IUPAC name of 2-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[6-[6-[4-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 161229344) is 2-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[6-[6-[4-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

What is the SMILES notation for 2-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[6-[6-[4-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The canonical SMILES for 2-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[6-[6-[4-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is CC1(C)C(CO)OC(OC2C(CO)OC(OC3C(CO)OC(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O.COC1OC(C)C(NC2C=C(CO)C(OC3OC(CO)C(OC4OC(C)C(NC5C=C(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O.

What is the InChIKey of 2-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[6-[6-[4-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The InChIKey is UYNUSPIOEMHHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N2O20.C26H46O20/c1-9-16(21(42)26(47)31(50-3)51-9)35-14-5-12(7-37)29(24(45)20(14)41)54-33-28(49)25(46)30(15(8-38)53-33)55-32-27(48)22(43)17(10(2)52-32)34-13-4-11(6-36)18(39)23(44)19(13)40;1-26(2)10(6-30)43-25(18(38)21(26)39)45-20-8(4-28)41-22(16(36)13(20)33)44-19-9(5-29)42-24(17(37)14(19)34)46-23-15(35)12(32)11(31)7(3-27)40-23/h4-5,9-10,13-49H,6-8H2,1-3H3;7-25,27-39H,3-6H2,1-2H3.

What are the key properties of 2-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[6-[6-[4-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

2-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[6-[6-[4-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 1479.44 g/mol, XLogP of -16.99, 22 rotatable bonds, 29 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[6-[6-[4-[(4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 161229344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).