(Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide

C40H64N2O13 — CID 163189214

IUPAC(Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide
SMILESCC[C@H](O)CCCCC/C=C\CCCCCCCC(=O)NCCc1c[nH]c2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C40H64N2O13/c1-2-26(44)15-13-11-9-7-5-3-4-6-8-10-12-14-16-32(45)41-20-19-25-22-42-29-18-17-27(21-28(25)29)53-40-38(51)36(49)34(47)31(55-40)24-52-39-37(50)35(48)33(46)30(23-43)54-39/h3,5,17-18,21-22,26,30-31,33-40,42-44,46-51H,2,4,6-16,19-20,23-24H2,1H3,(H,41,45)/b5-3-/t26-,30+,31+,33+,34+,35-,36-,37+,38+,39+,40+/m0/s1
InChIKeyQTLFEZSFVNPLQI-XJVAWRQCSA-N
MW780.95 g/mol
LogP1.84
Rot. Bonds24

About (Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide

(Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide (PubChem CID 163189214) has the molecular formula C40H64N2O13 and a molecular weight of 780.95 g/mol. Its IUPAC name is (Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide
PubChem CID163189214
Molecular FormulaC40H64N2O13
Molecular Weight780.95 g/mol
Exact Mass780.44
IUPAC Name(Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide
SMILESCC[C@H](O)CCCCC/C=C\CCCCCCCC(=O)NCCc1c[nH]c2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C40H64N2O13/c1-2-26(44)15-13-11-9-7-5-3-4-6-8-10-12-14-16-32(45)41-20-19-25-22-42-29-18-17-27(21-28(25)29)53-40-38(51)36(49)34(47)31(55-40)24-52-39-37(50)35(48)33(46)30(23-43)54-39/h3,5,17-18,21-22,26,30-31,33-40,42-44,46-51H,2,4,6-16,19-20,23-24H2,1H3,(H,41,45)/b5-3-/t26-,30+,31+,33+,34+,35-,36-,37+,38+,39+,40+/m0/s1
InChIKeyQTLFEZSFVNPLQI-XJVAWRQCSA-N
XLogP1.84
TPSA243.65 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 51.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide with MolForge

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Related Compounds

14-hydroxy-N-[2-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadecanamide
CID 68801061
(14R)-14-hydroxy-N-[2-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadecanamide
CID 162918284
(Z)-15-hydroxy-N-[2-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadec-9-enamide
CID 68795794
15-hydroxy-N-[2-[5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadecanamide
CID 68799117
16-hydroxy-N-[2-[5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]heptadecanamide
CID 10417719
2-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169222544
2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169222271
4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 143884111
(Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide
CID 101464827
(6Z,9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-6,9,12-trienamide
CID 24749163
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid
CID 134819974
(E)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-N-(2-phenylethyl)octadec-9-enamide
CID 11050856

Frequently Asked Questions

What is the IUPAC name of (Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide?
The IUPAC name of (Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide (CID 163189214) is (Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide.
What is the SMILES notation for (Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide?
The canonical SMILES for (Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide is CC[C@H](O)CCCCC/C=C\CCCCCCCC(=O)NCCc1c[nH]c2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12.
What is the InChIKey of (Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide?
The InChIKey is QTLFEZSFVNPLQI-XJVAWRQCSA-N. The full InChI is InChI=1S/C40H64N2O13/c1-2-26(44)15-13-11-9-7-5-3-4-6-8-10-12-14-16-32(45)41-20-19-25-22-42-29-18-17-27(21-28(25)29)53-40-38(51)36(49)34(47)31(55-40)24-52-39-37(50)35(48)33(46)30(23-43)54-39/h3,5,17-18,21-22,26,30-31,33-40,42-44,46-51H,2,4,6-16,19-20,23-24H2,1H3,(H,41,45)/b5-3-/t26-,30+,31+,33+,34+,35-,36-,37+,38+,39+,40+/m0/s1.
What are the key properties of (Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide?
(Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide has a molecular weight of 780.95 g/mol, XLogP of 1.84, 24 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide is sourced from PubChem (CID 163189214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).