deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate

C37H70N4O9 — CID 139713492

About deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate

deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate (PubChem CID 139713492) has the molecular formula C37H70N4O9 and a molecular weight of 715.99 g/mol. Its IUPAC name is deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate.

Molecular Properties

• Compound Name: deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate
• PubChem CID: 139713492
• Molecular Formula: C37H70N4O9
• Molecular Weight: 715.99 g/mol
• Exact Mass: 715.52
• IUPAC Name: deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate
• SMILES: [2H]OC(=O)C[C@H](N)C(=O)[C@@](C)(N)C(=O)C1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(N)N(CCCCCCCCCCCC)C(=O)CCCCCCCCCCC
• InChI: InChI=1S/C37H70N4O9/c1-4-6-8-10-12-14-16-18-20-22-24-41(29(43)23-21-19-17-15-13-11-9-7-5-2)37(40)31(33(47)32(46)28(26-42)50-37)35(49)36(3,39)34(48)27(38)25-30(44)45/h27-28,31-33,42,46-47H,4-26,38-40H2,1-3H3,(H,44,45)/t27-,28+,31?,32+,33+,36+,37-/m0/s1/i/hD
• InChIKey: VNVDINLUJLTJMG-JYUUQGFYSA-N
• XLogP: 3.66
• TPSA: 239.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.99
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate?

The IUPAC name of deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate (CID 139713492) is deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate.

What is the SMILES notation for deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate?

The canonical SMILES for deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate is [2H]OC(=O)C[C@H](N)C(=O)[C@@](C)(N)C(=O)C1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(N)N(CCCCCCCCCCCC)C(=O)CCCCCCCCCCC.

What is the InChIKey of deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate?

The InChIKey is VNVDINLUJLTJMG-JYUUQGFYSA-N. The full InChI is InChI=1S/C37H70N4O9/c1-4-6-8-10-12-14-16-18-20-22-24-41(29(43)23-21-19-17-15-13-11-9-7-5-2)37(40)31(33(47)32(46)28(26-42)50-37)35(49)36(3,39)34(48)27(38)25-30(44)45/h27-28,31-33,42,46-47H,4-26,38-40H2,1-3H3,(H,44,45)/t27-,28+,31?,32+,33+,36+,37-/m0/s1/i/hD.

What are the key properties of deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate?

deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate has a molecular weight of 715.99 g/mol, XLogP of 3.66, 29 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate is sourced from PubChem (CID 139713492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).