N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide

C44H78N2O11 — CID 137439816

IUPACN-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C44H78N2O11/c1-3-4-5-6-7-8-9-10-12-15-18-21-24-36(48)39(50)35(32-56-44-42(53)41(52)40(51)37(31-47)57-44)46-38(49)25-22-19-16-13-11-14-17-20-23-30-45-43(54)33-26-28-34(55-2)29-27-33/h26-29,35-37,39-42,44,47-48,50-53H,3-25,30-32H2,1-2H3,(H,45,54)(H,46,49)/t35-,36+,37+,39-,40-,41-,42+,44-/m0/s1
InChIKeyYHXYDMCCUHYHII-CNVYHWHGSA-N
MW811.11 g/mol
LogP5.44
Rot. Bonds34

About N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide

N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide (PubChem CID 137439816) has the molecular formula C44H78N2O11 and a molecular weight of 811.11 g/mol. Its IUPAC name is N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide
PubChem CID137439816
Molecular FormulaC44H78N2O11
Molecular Weight811.11 g/mol
Exact Mass810.56
IUPAC NameN-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C44H78N2O11/c1-3-4-5-6-7-8-9-10-12-15-18-21-24-36(48)39(50)35(32-56-44-42(53)41(52)40(51)37(31-47)57-44)46-38(49)25-22-19-16-13-11-14-17-20-23-30-45-43(54)33-26-28-34(55-2)29-27-33/h26-29,35-37,39-42,44,47-48,50-53H,3-25,30-32H2,1-2H3,(H,45,54)(H,46,49)/t35-,36+,37+,39-,40-,41-,42+,44-/m0/s1
InChIKeyYHXYDMCCUHYHII-CNVYHWHGSA-N
XLogP5.44
TPSA207.27 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500811.11
LogP ≤ 55.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide?
The IUPAC name of N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide (CID 137439816) is N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide.
What is the SMILES notation for N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide?
The canonical SMILES for N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCNC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide?
The InChIKey is YHXYDMCCUHYHII-CNVYHWHGSA-N. The full InChI is InChI=1S/C44H78N2O11/c1-3-4-5-6-7-8-9-10-12-15-18-21-24-36(48)39(50)35(32-56-44-42(53)41(52)40(51)37(31-47)57-44)46-38(49)25-22-19-16-13-11-14-17-20-23-30-45-43(54)33-26-28-34(55-2)29-27-33/h26-29,35-37,39-42,44,47-48,50-53H,3-25,30-32H2,1-2H3,(H,45,54)(H,46,49)/t35-,36+,37+,39-,40-,41-,42+,44-/m0/s1.
What are the key properties of N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide?
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide has a molecular weight of 811.11 g/mol, XLogP of 5.44, 34 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-methoxybenzamide is sourced from PubChem (CID 137439816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).