(3S,7S)-7-[(2S,5S)-2-[(2S,5S)-2-[(3S,6S)-6-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxepan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-yl]oxy-2-methyloxepane-3,4,6-triol

C58H100O41 — CID 163819107

About (3S,7S)-7-[(2S,5S)-2-[(2S,5S)-2-[(3S,6S)-6-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxepan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-yl]oxy-2-methyloxepane-3,4,6-triol

(3S,7S)-7-[(2S,5S)-2-[(2S,5S)-2-[(3S,6S)-6-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxepan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-yl]oxy-2-methyloxepane-3,4,6-triol (PubChem CID 163819107) has the molecular formula C58H100O41 and a molecular weight of 1453.40 g/mol. Its IUPAC name is (3S,7S)-7-[(2S,5S)-2-[(2S,5S)-2-[(3S,6S)-6-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxepan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-yl]oxy-2-methyloxepane-3,4,6-triol.

Molecular Properties

• Compound Name: (3S,7S)-7-[(2S,5S)-2-[(2S,5S)-2-[(3S,6S)-6-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxepan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-yl]oxy-2-methyloxepane-3,4,6-triol
• PubChem CID: 163819107
• Molecular Formula: C58H100O41
• Molecular Weight: 1453.40 g/mol
• Exact Mass: 1452.57
• IUPAC Name: (3S,7S)-7-[(2S,5S)-2-[(2S,5S)-2-[(3S,6S)-6-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxepan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-yl]oxy-2-methyloxepane-3,4,6-triol
• SMILES: CC1C(O[C@@H]2OC(C)[C@@H](O)C(O)C2O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)C(O)C4O[C@@H]4OCC(C)[C@@H](O)C(O)C4O)C(O[C@@H]4OC(C)[C@@H](O)C(O)CC4O)C3C)C2O)C(CO)O[C@H]1OC1C(O)[C@H](O[C@@H]2C(CO)O[C@@H](O)C(O)C2O)OC(CO)[C@@H]1O
• InChI: InChI=1S/C58H100O41/c1-14-13-83-54(38(78)33(73)27(14)67)99-49-35(75)30(70)21(7-59)89-58(49)96-46-26(12-64)91-51(15(2)42(46)92-53-20(66)6-19(65)28(68)17(4)84-53)98-48-32(72)23(9-61)88-57(41(48)81)95-45-25(11-63)90-52(16(3)43(45)93-55-39(79)34(74)29(69)18(5)85-55)97-47-31(71)22(8-60)87-56(40(47)80)94-44-24(10-62)86-50(82)37(77)36(44)76/h14-82H,6-13H2,1-5H3/t14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27-,28-,29-,30+,31+,32+,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47?,48?,49?,50-,51+,52+,53+,54+,55+,56+,57+,58+/m1/s1
• InChIKey: NTWGXWBBBPTJKO-YUYMSKHFSA-N
• XLogP: -14.36
• TPSA: 642.43 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 41
• Rotatable Bonds: 22
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.40
LogP ≤ 5	-14.36
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-7-[(2S,5S)-2-[(2S,5S)-2-[(3S,6S)-6-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxepan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-yl]oxy-2-methyloxepane-3,4,6-triol?

The IUPAC name of (3S,7S)-7-[(2S,5S)-2-[(2S,5S)-2-[(3S,6S)-6-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxepan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-yl]oxy-2-methyloxepane-3,4,6-triol (CID 163819107) is (3S,7S)-7-[(2S,5S)-2-[(2S,5S)-2-[(3S,6S)-6-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxepan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-yl]oxy-2-methyloxepane-3,4,6-triol.

What is the SMILES notation for (3S,7S)-7-[(2S,5S)-2-[(2S,5S)-2-[(3S,6S)-6-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxepan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-yl]oxy-2-methyloxepane-3,4,6-triol?

The canonical SMILES for (3S,7S)-7-[(2S,5S)-2-[(2S,5S)-2-[(3S,6S)-6-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxepan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-yl]oxy-2-methyloxepane-3,4,6-triol is CC1C(O[C@@H]2OC(C)[C@@H](O)C(O)C2O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)C(O)C4O[C@@H]4OCC(C)[C@@H](O)C(O)C4O)C(O[C@@H]4OC(C)[C@@H](O)C(O)CC4O)C3C)C2O)C(CO)O[C@H]1OC1C(O)[C@H](O[C@@H]2C(CO)O[C@@H](O)C(O)C2O)OC(CO)[C@@H]1O.

What is the InChIKey of (3S,7S)-7-[(2S,5S)-2-[(2S,5S)-2-[(3S,6S)-6-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxepan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-yl]oxy-2-methyloxepane-3,4,6-triol?

The InChIKey is NTWGXWBBBPTJKO-YUYMSKHFSA-N. The full InChI is InChI=1S/C58H100O41/c1-14-13-83-54(38(78)33(73)27(14)67)99-49-35(75)30(70)21(7-59)89-58(49)96-46-26(12-64)91-51(15(2)42(46)92-53-20(66)6-19(65)28(68)17(4)84-53)98-48-32(72)23(9-61)88-57(41(48)81)95-45-25(11-63)90-52(16(3)43(45)93-55-39(79)34(74)29(69)18(5)85-55)97-47-31(71)22(8-60)87-56(40(47)80)94-44-24(10-62)86-50(82)37(77)36(44)76/h14-82H,6-13H2,1-5H3/t14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27-,28-,29-,30+,31+,32+,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47?,48?,49?,50-,51+,52+,53+,54+,55+,56+,57+,58+/m1/s1.

What are the key properties of (3S,7S)-7-[(2S,5S)-2-[(2S,5S)-2-[(3S,6S)-6-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxepan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-yl]oxy-2-methyloxepane-3,4,6-triol?

(3S,7S)-7-[(2S,5S)-2-[(2S,5S)-2-[(3S,6S)-6-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxepan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-yl]oxy-2-methyloxepane-3,4,6-triol has a molecular weight of 1453.40 g/mol, XLogP of -14.36, 22 rotatable bonds, 24 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-7-[(2S,5S)-2-[(2S,5S)-2-[(3S,6S)-6-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxepan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-yl]oxy-2-methyloxepane-3,4,6-triol is sourced from PubChem (CID 163819107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).