[(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate

C27H44N2O12 — CID 155933549

About [(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate

[(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate (PubChem CID 155933549) has the molecular formula C27H44N2O12 and a molecular weight of 588.65 g/mol. Its IUPAC name is [(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate.

Molecular Properties

• Compound Name: [(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate
• PubChem CID: 155933549
• Molecular Formula: C27H44N2O12
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.29
• IUPAC Name: [(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate
• SMILES: C#CCCCC1(CCCCCCCCC(=O)OCC2O[C@H](O[C@H]3OC(CO)[C@@H](O)C(O)C3O)C(O)C(O)[C@@H]2O)N=N1
• InChI: InChI=1S/C27H44N2O12/c1-2-3-9-12-27(28-29-27)13-10-7-5-4-6-8-11-18(31)38-15-17-20(33)22(35)24(37)26(40-17)41-25-23(36)21(34)19(32)16(14-30)39-25/h1,16-17,19-26,30,32-37H,3-15H2/t16?,17?,19-,20-,21?,22?,23?,24?,25-,26-/m1/s1
• InChIKey: WIQHWLNHUAQQOY-AOERVQGFSA-N
• XLogP: -0.76
• TPSA: 220.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate?

The IUPAC name of [(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate (CID 155933549) is [(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate.

What is the SMILES notation for [(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate?

The canonical SMILES for [(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate is C#CCCCC1(CCCCCCCCC(=O)OCC2O[C@H](O[C@H]3OC(CO)[C@@H](O)C(O)C3O)C(O)C(O)[C@@H]2O)N=N1.

What is the InChIKey of [(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate?

The InChIKey is WIQHWLNHUAQQOY-AOERVQGFSA-N. The full InChI is InChI=1S/C27H44N2O12/c1-2-3-9-12-27(28-29-27)13-10-7-5-4-6-8-11-18(31)38-15-17-20(33)22(35)24(37)26(40-17)41-25-23(36)21(34)19(32)16(14-30)39-25/h1,16-17,19-26,30,32-37H,3-15H2/t16?,17?,19-,20-,21?,22?,23?,24?,25-,26-/m1/s1.

What are the key properties of [(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate?

[(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate has a molecular weight of 588.65 g/mol, XLogP of -0.76, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate is sourced from PubChem (CID 155933549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).