(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide

C44H87NO10 — CID 162906576

IUPAC(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide
SMILESCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCC(C)C
InChIInChI=1S/C44H87NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-37(48)43(53)45-35(33-54-44-42(52)41(51)40(50)38(32-46)55-44)39(49)36(47)30-27-24-22-19-20-23-26-29-34(2)3/h34-42,44,46-52H,4-33H2,1-3H3,(H,45,53)/t35-,36+,37+,38+,39-,40+,41-,42+,44+/m0/s1
InChIKeyXTDUEKJJTQPGBA-GDGDGXLOSA-N
MW790.18 g/mol
LogP6.97
Rot. Bonds37

About (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide

(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide (PubChem CID 162906576) has the molecular formula C44H87NO10 and a molecular weight of 790.18 g/mol. Its IUPAC name is (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide.

Molecular Properties

Compound Name(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide
PubChem CID162906576
Molecular FormulaC44H87NO10
Molecular Weight790.18 g/mol
Exact Mass789.63
IUPAC Name(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide
SMILESCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCC(C)C
InChIInChI=1S/C44H87NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-37(48)43(53)45-35(33-54-44-42(52)41(51)40(50)38(32-46)55-44)39(49)36(47)30-27-24-22-19-20-23-26-29-34(2)3/h34-42,44,46-52H,4-33H2,1-3H3,(H,45,53)/t35-,36+,37+,38+,39-,40+,41-,42+,44+/m0/s1
InChIKeyXTDUEKJJTQPGBA-GDGDGXLOSA-N
XLogP6.97
TPSA189.17 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.18
LogP ≤ 56.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide with MolForge

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Related Compounds

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CID 6420173
5,9,13-Triethyl-14-hydroxy-1-azacyclotetradec-14-en-6-yl 3-amino-3,6-dideoxyhexopyranoside
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide?
The IUPAC name of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide (CID 162906576) is (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide.
What is the SMILES notation for (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide?
The canonical SMILES for (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide is CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCC(C)C.
What is the InChIKey of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide?
The InChIKey is XTDUEKJJTQPGBA-GDGDGXLOSA-N. The full InChI is InChI=1S/C44H87NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-37(48)43(53)45-35(33-54-44-42(52)41(51)40(50)38(32-46)55-44)39(49)36(47)30-27-24-22-19-20-23-26-29-34(2)3/h34-42,44,46-52H,4-33H2,1-3H3,(H,45,53)/t35-,36+,37+,38+,39-,40+,41-,42+,44+/m0/s1.
What are the key properties of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide?
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide has a molecular weight of 790.18 g/mol, XLogP of 6.97, 37 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide is sourced from PubChem (CID 162906576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).