octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate

C44H78N4O10 — CID 175204079

About octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate

octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 175204079) has the molecular formula C44H78N4O10 and a molecular weight of 823.13 g/mol. Its IUPAC name is octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

• Compound Name: octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
• PubChem CID: 175204079
• Molecular Formula: C44H78N4O10
• Molecular Weight: 823.13 g/mol
• Exact Mass: 822.57
• IUPAC Name: octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C44H78N4O10/c1-11-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-37(50)54-31-55-39(51)33-29-35(38(45-32(4)49)36(30-33)56-34(12-2)13-3)46-40(47-41(52)57-43(5,6)7)48-42(53)58-44(8,9)10/h30,34-36,38H,11-29,31H2,1-10H3,(H,45,49)(H2,46,47,48,52,53)/t35-,36+,38+/m0/s1
• InChIKey: UXGXUOLASOZXPU-QOZRZDGHSA-N
• XLogP: 9.47
• TPSA: 179.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.13
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate?

The IUPAC name of octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 175204079) is octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate.

What is the SMILES notation for octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate?

The canonical SMILES for octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate is CCCCCCCCCCCCCCCCCC(=O)OCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1.

What is the InChIKey of octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate?

The InChIKey is UXGXUOLASOZXPU-QOZRZDGHSA-N. The full InChI is InChI=1S/C44H78N4O10/c1-11-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-37(50)54-31-55-39(51)33-29-35(38(45-32(4)49)36(30-33)56-34(12-2)13-3)46-40(47-41(52)57-43(5,6)7)48-42(53)58-44(8,9)10/h30,34-36,38H,11-29,31H2,1-10H3,(H,45,49)(H2,46,47,48,52,53)/t35-,36+,38+/m0/s1.

What are the key properties of octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate?

octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 823.13 g/mol, XLogP of 9.47, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 175204079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).