(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

C38H62N2O13 — CID 162918284

IUPAC(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
SMILESCC[C@@H](O)CCCCCCCCCCCCC(=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/C38H62N2O13/c1-2-24(42)13-11-9-7-5-3-4-6-8-10-12-14-30(43)39-18-17-23-20-40-27-16-15-25(19-26(23)27)51-38-36(49)34(47)32(45)29(53-38)22-50-37-35(48)33(46)31(44)28(21-41)52-37/h15-16,19-20,24,28-29,31-38,40-42,44-49H,2-14,17-18,21-22H2,1H3,(H,39,43)/t24-,28+,29-,31-,32-,33+,34+,35+,36+,37-,38-/m1/s1
InChIKeyRTGZQVQPBBBFOC-JGUJPXFQSA-N
MW754.91 g/mol
LogP1.28
Rot. Bonds23

About (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

(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 (PubChem CID 162918284) has the molecular formula C38H62N2O13 and a molecular weight of 754.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162918284
Molecular FormulaC38H62N2O13
Molecular Weight754.91 g/mol
Exact Mass754.43
IUPAC Name(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
SMILESCC[C@@H](O)CCCCCCCCCCCCC(=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/C38H62N2O13/c1-2-24(42)13-11-9-7-5-3-4-6-8-10-12-14-30(43)39-18-17-23-20-40-27-16-15-25(19-26(23)27)51-38-36(49)34(47)32(45)29(53-38)22-50-37-35(48)33(46)31(44)28(21-41)52-37/h15-16,19-20,24,28-29,31-38,40-42,44-49H,2-14,17-18,21-22H2,1H3,(H,39,43)/t24-,28+,29-,31-,32-,33+,34+,35+,36+,37-,38-/m1/s1
InChIKeyRTGZQVQPBBBFOC-JGUJPXFQSA-N
XLogP1.28
TPSA243.65 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.91
LogP ≤ 51.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 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
(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
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
(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
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
(3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid
CID 139024245
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid
CID 134819974
15-(5-octoxy-1H-indol-3-yl)-N-[2-(5-octoxy-1H-indol-3-yl)ethyl]-12-oxopentadecanamide
CID 160629194
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(3-hydroxybutyl)phenoxy]oxane-3,4,5-triol
CID 85276690
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 26651

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](O)CCCCCCCCCCCCC(=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 (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?
The InChIKey is RTGZQVQPBBBFOC-JGUJPXFQSA-N. The full InChI is InChI=1S/C38H62N2O13/c1-2-24(42)13-11-9-7-5-3-4-6-8-10-12-14-30(43)39-18-17-23-20-40-27-16-15-25(19-26(23)27)51-38-36(49)34(47)32(45)29(53-38)22-50-37-35(48)33(46)31(44)28(21-41)52-37/h15-16,19-20,24,28-29,31-38,40-42,44-49H,2-14,17-18,21-22H2,1H3,(H,39,43)/t24-,28+,29-,31-,32-,33+,34+,35+,36+,37-,38-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 754.91 g/mol, XLogP of 1.28, 23 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162918284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).