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

C39H64N2O13 — CID 10417719

IUPAC16-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
SMILESCC(O)CCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O[C@@H]3O[C@H](COC4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)cc12
InChIInChI=1S/C39H64N2O13/c1-24(43)14-12-10-8-6-4-2-3-5-7-9-11-13-15-31(44)40-19-18-25-21-41-28-17-16-26(20-27(25)28)52-39-37(50)35(48)33(46)30(54-39)23-51-38-36(49)34(47)32(45)29(22-42)53-38/h16-17,20-21,24,29-30,32-39,41-43,45-50H,2-15,18-19,22-23H2,1H3,(H,40,44)/t24?,29-,30-,32-,33-,34-,35-,36-,37+,38?,39-/m1/s1
InChIKeyOPBFWIHPCKPSRH-LCVRZHRVSA-N
MW768.94 g/mol
LogP1.67
Rot. Bonds24

About 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

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 (PubChem CID 10417719) has the molecular formula C39H64N2O13 and a molecular weight of 768.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-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
PubChem CID10417719
Molecular FormulaC39H64N2O13
Molecular Weight768.94 g/mol
Exact Mass768.44
IUPAC Name16-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
SMILESCC(O)CCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O[C@@H]3O[C@H](COC4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)cc12
InChIInChI=1S/C39H64N2O13/c1-24(43)14-12-10-8-6-4-2-3-5-7-9-11-13-15-31(44)40-19-18-25-21-41-28-17-16-26(20-27(25)28)52-39-37(50)35(48)33(46)30(54-39)23-51-38-36(49)34(47)32(45)29(22-42)53-38/h16-17,20-21,24,29-30,32-39,41-43,45-50H,2-15,18-19,22-23H2,1H3,(H,40,44)/t24?,29-,30-,32-,33-,34-,35-,36-,37+,38?,39-/m1/s1
InChIKeyOPBFWIHPCKPSRH-LCVRZHRVSA-N
XLogP1.67
TPSA243.65 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.94
LogP ≤ 51.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
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,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
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
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(3-hydroxybutyl)phenoxy]oxane-3,4,5-triol
CID 85276690
(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
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 26651
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid
CID 23619193

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)CCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O[C@@H]3O[C@H](COC4O[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 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?
The InChIKey is OPBFWIHPCKPSRH-LCVRZHRVSA-N. The full InChI is InChI=1S/C39H64N2O13/c1-24(43)14-12-10-8-6-4-2-3-5-7-9-11-13-15-31(44)40-19-18-25-21-41-28-17-16-26(20-27(25)28)52-39-37(50)35(48)33(46)30(54-39)23-51-38-36(49)34(47)32(45)29(22-42)53-38/h16-17,20-21,24,29-30,32-39,41-43,45-50H,2-15,18-19,22-23H2,1H3,(H,40,44)/t24?,29-,30-,32-,33-,34-,35-,36-,37+,38?,39-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 768.94 g/mol, XLogP of 1.67, 24 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10417719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).