(3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(5-aminopentoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2-carboxylic acid

C42H71NO32 — CID 130360483

About (3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(5-aminopentoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2-carboxylic acid

(3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(5-aminopentoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2-carboxylic acid (PubChem CID 130360483) has the molecular formula C42H71NO32 and a molecular weight of 1102.01 g/mol. Its IUPAC name is (3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(5-aminopentoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(5-aminopentoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2-carboxylic acid
• PubChem CID: 130360483
• Molecular Formula: C42H71NO32
• Molecular Weight: 1102.01 g/mol
• Exact Mass: 1101.40
• IUPAC Name: (3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(5-aminopentoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2-carboxylic acid
• SMILES: NCCCCCO[C@@H]1OC(C(=O)O)[C@@H](O[C@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(C(=O)O)[C@@H](C[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(O)[C@@H]5O)C(O)[C@@H]4O)[C@H](O)C3O)[C@H](O)C2O)C(O)[C@@H]1O
• InChI: InChI=1S/C42H71NO32/c43-4-2-1-3-5-65-38-26(57)24(55)34(35(75-38)37(63)64)74-41-29(60)23(54)32(15(9-46)69-41)72-39-27(58)21(52)31(14(8-45)67-39)71-40-28(59)22(53)33(16(10-47)68-40)73-42-25(56)17(48)11(30(70-42)36(61)62)6-12-18(49)20(51)19(50)13(7-44)66-12/h11-35,38-42,44-60H,1-10,43H2,(H,61,62)(H,63,64)/t11-,12+,13?,14?,15?,16?,17?,18?,19-,20+,21+,22?,23+,24?,25-,26-,27?,28-,29?,30?,31+,32-,33+,34-,35?,38+,39+,40-,41+,42-/m0/s1
• InChIKey: FWVBEWWMJKIICM-BOTFLCNYSA-N
• XLogP: -12.10
• TPSA: 546.06 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.01
LogP ≤ 5	-12.10
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(5-aminopentoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2-carboxylic acid?

The IUPAC name of (3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(5-aminopentoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2-carboxylic acid (CID 130360483) is (3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(5-aminopentoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2-carboxylic acid.

What is the SMILES notation for (3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(5-aminopentoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2-carboxylic acid?

The canonical SMILES for (3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(5-aminopentoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2-carboxylic acid is NCCCCCO[C@@H]1OC(C(=O)O)[C@@H](O[C@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(C(=O)O)[C@@H](C[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(O)[C@@H]5O)C(O)[C@@H]4O)[C@H](O)C3O)[C@H](O)C2O)C(O)[C@@H]1O.

What is the InChIKey of (3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(5-aminopentoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2-carboxylic acid?

The InChIKey is FWVBEWWMJKIICM-BOTFLCNYSA-N. The full InChI is InChI=1S/C42H71NO32/c43-4-2-1-3-5-65-38-26(57)24(55)34(35(75-38)37(63)64)74-41-29(60)23(54)32(15(9-46)69-41)72-39-27(58)21(52)31(14(8-45)67-39)71-40-28(59)22(53)33(16(10-47)68-40)73-42-25(56)17(48)11(30(70-42)36(61)62)6-12-18(49)20(51)19(50)13(7-44)66-12/h11-35,38-42,44-60H,1-10,43H2,(H,61,62)(H,63,64)/t11-,12+,13?,14?,15?,16?,17?,18?,19-,20+,21+,22?,23+,24?,25-,26-,27?,28-,29?,30?,31+,32-,33+,34-,35?,38+,39+,40-,41+,42-/m0/s1.

What are the key properties of (3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(5-aminopentoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2-carboxylic acid?

(3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(5-aminopentoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2-carboxylic acid has a molecular weight of 1102.01 g/mol, XLogP of -12.10, 22 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(5-aminopentoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 130360483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).