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]benzamide

C43H76N2O10 — CID 137439858

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]benzamide
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)c1ccccc1
InChIInChI=1S/C43H76N2O10/c1-2-3-4-5-6-7-8-9-11-14-17-23-28-35(47)38(49)34(32-54-43-41(52)40(51)39(50)36(31-46)55-43)45-37(48)29-24-18-15-12-10-13-16-19-25-30-44-42(53)33-26-21-20-22-27-33/h20-22,26-27,34-36,38-41,43,46-47,49-52H,2-19,23-25,28-32H2,1H3,(H,44,53)(H,45,48)/t34-,35+,36+,38-,39-,40-,41+,43-/m0/s1
InChIKeyGVJXMRLYVNVRKZ-GOXPYGQDSA-N
MW781.08 g/mol
LogP5.43
Rot. Bonds33

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]benzamide

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]benzamide (PubChem CID 137439858) has the molecular formula C43H76N2O10 and a molecular weight of 781.08 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]benzamide.

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]benzamide
PubChem CID137439858
Molecular FormulaC43H76N2O10
Molecular Weight781.08 g/mol
Exact Mass780.55
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]benzamide
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)c1ccccc1
InChIInChI=1S/C43H76N2O10/c1-2-3-4-5-6-7-8-9-11-14-17-23-28-35(47)38(49)34(32-54-43-41(52)40(51)39(50)36(31-46)55-43)45-37(48)29-24-18-15-12-10-13-16-19-25-30-44-42(53)33-26-21-20-22-27-33/h20-22,26-27,34-36,38-41,43,46-47,49-52H,2-19,23-25,28-32H2,1H3,(H,44,53)(H,45,48)/t34-,35+,36+,38-,39-,40-,41+,43-/m0/s1
InChIKeyGVJXMRLYVNVRKZ-GOXPYGQDSA-N
XLogP5.43
TPSA198.04 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.08
LogP ≤ 55.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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]benzamide 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]benzamide?
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]benzamide (CID 137439858) 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]benzamide.
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]benzamide?
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]benzamide 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)c1ccccc1.
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]benzamide?
The InChIKey is GVJXMRLYVNVRKZ-GOXPYGQDSA-N. The full InChI is InChI=1S/C43H76N2O10/c1-2-3-4-5-6-7-8-9-11-14-17-23-28-35(47)38(49)34(32-54-43-41(52)40(51)39(50)36(31-46)55-43)45-37(48)29-24-18-15-12-10-13-16-19-25-30-44-42(53)33-26-21-20-22-27-33/h20-22,26-27,34-36,38-41,43,46-47,49-52H,2-19,23-25,28-32H2,1H3,(H,44,53)(H,45,48)/t34-,35+,36+,38-,39-,40-,41+,43-/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]benzamide?
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]benzamide has a molecular weight of 781.08 g/mol, XLogP of 5.43, 33 rotatable bonds, 8 hydrogen bond donors, and 10 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]benzamide is sourced from PubChem (CID 137439858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).