(3R,7R)-7-[(3S,7S)-7-[(3S,6S)-6-[(3S,6S)-6-(4-aminobutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxepan-3-yl]oxy-2-(hydroxymethyl)oxepane-3,4,6-triol

C30H55NO21 — CID 130360354

About (3R,7R)-7-[(3S,7S)-7-[(3S,6S)-6-[(3S,6S)-6-(4-aminobutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxepan-3-yl]oxy-2-(hydroxymethyl)oxepane-3,4,6-triol

(3R,7R)-7-[(3S,7S)-7-[(3S,6S)-6-[(3S,6S)-6-(4-aminobutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxepan-3-yl]oxy-2-(hydroxymethyl)oxepane-3,4,6-triol (PubChem CID 130360354) has the molecular formula C30H55NO21 and a molecular weight of 765.76 g/mol. Its IUPAC name is (3R,7R)-7-[(3S,7S)-7-[(3S,6S)-6-[(3S,6S)-6-(4-aminobutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxepan-3-yl]oxy-2-(hydroxymethyl)oxepane-3,4,6-triol.

Molecular Properties

• Compound Name: (3R,7R)-7-[(3S,7S)-7-[(3S,6S)-6-[(3S,6S)-6-(4-aminobutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxepan-3-yl]oxy-2-(hydroxymethyl)oxepane-3,4,6-triol
• PubChem CID: 130360354
• Molecular Formula: C30H55NO21
• Molecular Weight: 765.76 g/mol
• Exact Mass: 765.33
• IUPAC Name: (3R,7R)-7-[(3S,7S)-7-[(3S,6S)-6-[(3S,6S)-6-(4-aminobutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxepan-3-yl]oxy-2-(hydroxymethyl)oxepane-3,4,6-triol
• SMILES: NCCCCO[C@H]1OC(CO)[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(O)CC4O)C(O)CC3O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C30H55NO21/c31-3-1-2-4-45-29-22(43)20(41)26(17(9-34)48-29)52-30-23(44)21(42)25(18(10-35)49-30)51-28-14(39)6-12(37)24(16(8-33)47-28)50-27-13(38)5-11(36)19(40)15(7-32)46-27/h11-30,32-44H,1-10,31H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-,20?,21?,22?,23?,24+,25-,26-,27-,28+,29+,30+/m1/s1
• InChIKey: ZEJUKIWXIIGDGQ-LNYVNCNKSA-N
• XLogP: -8.21
• TPSA: 362.85 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.76
LogP ≤ 5	-8.21
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-7-[(3S,7S)-7-[(3S,6S)-6-[(3S,6S)-6-(4-aminobutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxepan-3-yl]oxy-2-(hydroxymethyl)oxepane-3,4,6-triol?

The IUPAC name of (3R,7R)-7-[(3S,7S)-7-[(3S,6S)-6-[(3S,6S)-6-(4-aminobutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxepan-3-yl]oxy-2-(hydroxymethyl)oxepane-3,4,6-triol (CID 130360354) is (3R,7R)-7-[(3S,7S)-7-[(3S,6S)-6-[(3S,6S)-6-(4-aminobutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxepan-3-yl]oxy-2-(hydroxymethyl)oxepane-3,4,6-triol.

What is the SMILES notation for (3R,7R)-7-[(3S,7S)-7-[(3S,6S)-6-[(3S,6S)-6-(4-aminobutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxepan-3-yl]oxy-2-(hydroxymethyl)oxepane-3,4,6-triol?

The canonical SMILES for (3R,7R)-7-[(3S,7S)-7-[(3S,6S)-6-[(3S,6S)-6-(4-aminobutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxepan-3-yl]oxy-2-(hydroxymethyl)oxepane-3,4,6-triol is NCCCCO[C@H]1OC(CO)[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(O)CC4O)C(O)CC3O)C(O)C2O)C(O)C1O.

What is the InChIKey of (3R,7R)-7-[(3S,7S)-7-[(3S,6S)-6-[(3S,6S)-6-(4-aminobutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxepan-3-yl]oxy-2-(hydroxymethyl)oxepane-3,4,6-triol?

The InChIKey is ZEJUKIWXIIGDGQ-LNYVNCNKSA-N. The full InChI is InChI=1S/C30H55NO21/c31-3-1-2-4-45-29-22(43)20(41)26(17(9-34)48-29)52-30-23(44)21(42)25(18(10-35)49-30)51-28-14(39)6-12(37)24(16(8-33)47-28)50-27-13(38)5-11(36)19(40)15(7-32)46-27/h11-30,32-44H,1-10,31H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-,20?,21?,22?,23?,24+,25-,26-,27-,28+,29+,30+/m1/s1.

What are the key properties of (3R,7R)-7-[(3S,7S)-7-[(3S,6S)-6-[(3S,6S)-6-(4-aminobutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxepan-3-yl]oxy-2-(hydroxymethyl)oxepane-3,4,6-triol?

(3R,7R)-7-[(3S,7S)-7-[(3S,6S)-6-[(3S,6S)-6-(4-aminobutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxepan-3-yl]oxy-2-(hydroxymethyl)oxepane-3,4,6-triol has a molecular weight of 765.76 g/mol, XLogP of -8.21, 15 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7R)-7-[(3S,7S)-7-[(3S,6S)-6-[(3S,6S)-6-(4-aminobutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxepan-3-yl]oxy-2-(hydroxymethyl)oxepane-3,4,6-triol is sourced from PubChem (CID 130360354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).