N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide

C35H69N7O13 — CID 45107916

About N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide

N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide (PubChem CID 45107916) has the molecular formula C35H69N7O13 and a molecular weight of 795.97 g/mol. Its IUPAC name is N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide.

Molecular Properties

• Compound Name: N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide
• PubChem CID: 45107916
• Molecular Formula: C35H69N7O13
• Molecular Weight: 795.97 g/mol
• Exact Mass: 795.50
• IUPAC Name: N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)NCC1OC(OC2C(O)C(N)CC(N)C2OC2OC(CN)C(O)C(O)C2N)C(O)C1OC1OC(CN)C(O)C(O)C1N
• InChI: InChI=1S/C35H69N7O13/c1-2-3-4-5-6-7-8-9-10-11-21(43)42-15-20-31(54-34-23(41)28(48)26(46)19(14-37)51-34)29(49)35(52-20)55-32-24(44)16(38)12-17(39)30(32)53-33-22(40)27(47)25(45)18(13-36)50-33/h16-20,22-35,44-49H,2-15,36-41H2,1H3,(H,42,43)
• InChIKey: PURLEIWCBZCALV-UHFFFAOYSA-N
• XLogP: -4.85
• TPSA: 361.98 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.97
LogP ≤ 5	-4.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide?

The IUPAC name of N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide (CID 45107916) is N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide.

What is the SMILES notation for N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide?

The canonical SMILES for N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide is CCCCCCCCCCCC(=O)NCC1OC(OC2C(O)C(N)CC(N)C2OC2OC(CN)C(O)C(O)C2N)C(O)C1OC1OC(CN)C(O)C(O)C1N.

What is the InChIKey of N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide?

The InChIKey is PURLEIWCBZCALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N7O13/c1-2-3-4-5-6-7-8-9-10-11-21(43)42-15-20-31(54-34-23(41)28(48)26(46)19(14-37)51-34)29(49)35(52-20)55-32-24(44)16(38)12-17(39)30(32)53-33-22(40)27(47)25(45)18(13-36)50-33/h16-20,22-35,44-49H,2-15,36-41H2,1H3,(H,42,43).

What are the key properties of N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide?

N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide has a molecular weight of 795.97 g/mol, XLogP of -4.85, 20 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide is sourced from PubChem (CID 45107916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).