[(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate

C48H84O26 — CID 169016201

About [(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate

[(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate (PubChem CID 169016201) has the molecular formula C48H84O26 and a molecular weight of 1077.17 g/mol. Its IUPAC name is [(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate.

Molecular Properties

• Compound Name: [(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate
• PubChem CID: 169016201
• Molecular Formula: C48H84O26
• Molecular Weight: 1077.17 g/mol
• Exact Mass: 1076.53
• IUPAC Name: [(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate
• SMILES: CC[C@H](C)[C@H](C[C@H](O)CC(=O)OC1C(O)C(C)OC(C(C)C)C1OC1OC(C)C(OC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C1O)OC(=O)C[C@@H](O)C[C@H](OC1OC(CO)C(O)C1O)[C@@H](C)CC
• InChI: InChI=1S/C48H84O26/c1-9-19(5)27(68-30(54)13-24(51)12-28(20(6)10-2)69-48-37(61)34(58)29(15-49)70-48)11-23(50)14-31(55)71-43-32(56)21(7)66-40(18(3)4)44(43)74-47-38(62)35(59)41(22(8)67-47)72-46-39(63)42(26(53)17-65-46)73-45-36(60)33(57)25(52)16-64-45/h18-29,32-53,56-63H,9-17H2,1-8H3/t19-,20-,21?,22?,23-,24-,25?,26?,27-,28-,29?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?/m0/s1
• InChIKey: PLVLKKRRMDXFJX-VHUMAUOYSA-N
• XLogP: -4.05
• TPSA: 398.66 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.17
LogP ≤ 5	-4.05
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate?

The IUPAC name of [(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate (CID 169016201) is [(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate.

What is the SMILES notation for [(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate?

The canonical SMILES for [(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate is CC[C@H](C)[C@H](C[C@H](O)CC(=O)OC1C(O)C(C)OC(C(C)C)C1OC1OC(C)C(OC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C1O)OC(=O)C[C@@H](O)C[C@H](OC1OC(CO)C(O)C1O)[C@@H](C)CC.

What is the InChIKey of [(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate?

The InChIKey is PLVLKKRRMDXFJX-VHUMAUOYSA-N. The full InChI is InChI=1S/C48H84O26/c1-9-19(5)27(68-30(54)13-24(51)12-28(20(6)10-2)69-48-37(61)34(58)29(15-49)70-48)11-23(50)14-31(55)71-43-32(56)21(7)66-40(18(3)4)44(43)74-47-38(62)35(59)41(22(8)67-47)72-46-39(63)42(26(53)17-65-46)73-45-36(60)33(57)25(52)16-64-45/h18-29,32-53,56-63H,9-17H2,1-8H3/t19-,20-,21?,22?,23-,24-,25?,26?,27-,28-,29?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?/m0/s1.

What are the key properties of [(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate?

[(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate has a molecular weight of 1077.17 g/mol, XLogP of -4.05, 24 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate is sourced from PubChem (CID 169016201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).