3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid

C35H56O18 — CID 91754409

About 3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 91754409) has the molecular formula C35H56O18 and a molecular weight of 764.81 g/mol. Its IUPAC name is 3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 91754409
• Molecular Formula: C35H56O18
• Molecular Weight: 764.81 g/mol
• Exact Mass: 764.35
• IUPAC Name: 3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: CCC(C)C(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)CC(=O)O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)C(C)CC)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)C(C)CC
• InChI: InChI=1S/C35H56O18/c1-9-18(6)31(43)46-15-22-27(50-32(44)19(7)10-2)28(49-25(40)12-17(4)5)29(51-33(45)20(8)11-3)34(48-22)53-35(16-47-24(39)13-23(37)38)30(42)26(41)21(14-36)52-35/h17-22,26-30,34,36,41-42H,9-16H2,1-8H3,(H,37,38)/t18?,19?,20?,21-,22-,26-,27-,28+,29-,30+,34-,35+/m1/s1
• InChIKey: NTPLGDUNAURTAZ-KOXHBNKASA-N
• XLogP: 1.02
• TPSA: 257.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.81
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid (CID 91754409) is 3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid is CCC(C)C(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)CC(=O)O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)C(C)CC)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)C(C)CC.

What is the InChIKey of 3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is NTPLGDUNAURTAZ-KOXHBNKASA-N. The full InChI is InChI=1S/C35H56O18/c1-9-18(6)31(43)46-15-22-27(50-32(44)19(7)10-2)28(49-25(40)12-17(4)5)29(51-33(45)20(8)11-3)34(48-22)53-35(16-47-24(39)13-23(37)38)30(42)26(41)21(14-36)52-35/h17-22,26-30,34,36,41-42H,9-16H2,1-8H3,(H,37,38)/t18?,19?,20?,21-,22-,26-,27-,28+,29-,30+,34-,35+/m1/s1.

What are the key properties of 3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 764.81 g/mol, XLogP of 1.02, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-bis(2-methylbutanoyloxy)-4-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 91754409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).