N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide

C60H79NO10 — CID 134389487

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide (PubChem CID 134389487) has the molecular formula C60H79NO10 and a molecular weight of 974.29 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide
• PubChem CID: 134389487
• Molecular Formula: C60H79NO10
• Molecular Weight: 974.29 g/mol
• Exact Mass: 973.57
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide
• SMILES: CCCCCCCCOc1ccc(CCC(=O)N[C@@H](COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@H](O)[C@H](O)CCCCC)cc1
• InChI: InChI=1S/C60H79NO10/c1-3-5-7-8-9-23-39-66-51-36-33-46(34-37-51)35-38-55(63)61-52(56(64)53(62)32-14-6-4-2)44-70-60-59(69-43-50-30-21-13-22-31-50)58(68-42-49-28-19-12-20-29-49)57(67-41-48-26-17-11-18-27-48)54(71-60)45-65-40-47-24-15-10-16-25-47/h10-13,15-22,24-31,33-34,36-37,52-54,56-60,62,64H,3-9,14,23,32,35,38-45H2,1-2H3,(H,61,63)/t52-,53+,54?,56-,57?,58?,59?,60?/m0/s1
• InChIKey: VTJNXNZGPDFCNZ-KRHVCMNJSA-N
• XLogP: 10.86
• TPSA: 134.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.29
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide (CID 134389487) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide is CCCCCCCCOc1ccc(CCC(=O)N[C@@H](COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@H](O)[C@H](O)CCCCC)cc1.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide?

The InChIKey is VTJNXNZGPDFCNZ-KRHVCMNJSA-N. The full InChI is InChI=1S/C60H79NO10/c1-3-5-7-8-9-23-39-66-51-36-33-46(34-37-51)35-38-55(63)61-52(56(64)53(62)32-14-6-4-2)44-70-60-59(69-43-50-30-21-13-22-31-50)58(68-42-49-28-19-12-20-29-49)57(67-41-48-26-17-11-18-27-48)54(71-60)45-65-40-47-24-15-10-16-25-47/h10-13,15-22,24-31,33-34,36-37,52-54,56-60,62,64H,3-9,14,23,32,35,38-45H2,1-2H3,(H,61,63)/t52-,53+,54?,56-,57?,58?,59?,60?/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide?

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide has a molecular weight of 974.29 g/mol, XLogP of 10.86, 34 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide is sourced from PubChem (CID 134389487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).