(2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide

C42H75N3O21 — CID 159225751

IUPAC(2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide
SMILESCNCC(=O)CC(=O)CCCCC(=O)CCCCC[C@@H](C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C42H75N3O21/c1-43-19-26(51)18-25(50)9-6-5-8-24(49)7-3-2-4-10-27(40(61)44-11-14-63-41-38(59)36(57)33(54)29(21-47)65-41)45(12-15-62-28-17-23(20-46)31(52)35(56)32(28)53)13-16-64-42-39(60)37(58)34(55)30(22-48)66-42/h23,27-39,41-43,46-48,52-60H,2-22H2,1H3,(H,44,61)/t23-,27+,28+,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39+,41+,42+/m1/s1
InChIKeyWTVTVCKXCYSWLK-XTHNSLKQSA-N
MW958.06 g/mol
LogP-6.29
Rot. Bonds32

About (2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide

(2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide (PubChem CID 159225751) has the molecular formula C42H75N3O21 and a molecular weight of 958.06 g/mol. Its IUPAC name is (2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide.

Molecular Properties

Compound Name(2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide
PubChem CID159225751
Molecular FormulaC42H75N3O21
Molecular Weight958.06 g/mol
Exact Mass957.49
IUPAC Name(2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide
SMILESCNCC(=O)CC(=O)CCCCC(=O)CCCCC[C@@H](C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C42H75N3O21/c1-43-19-26(51)18-25(50)9-6-5-8-24(49)7-3-2-4-10-27(40(61)44-11-14-63-41-38(59)36(57)33(54)29(21-47)65-41)45(12-15-62-28-17-23(20-46)31(52)35(56)32(28)53)13-16-64-42-39(60)37(58)34(55)30(22-48)66-42/h23,27-39,41-43,46-48,52-60H,2-22H2,1H3,(H,44,61)/t23-,27+,28+,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39+,41+,42+/m1/s1
InChIKeyWTVTVCKXCYSWLK-XTHNSLKQSA-N
XLogP-6.29
TPSA384.49 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.06
LogP ≤ 5-6.29
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide with MolForge

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Related Compounds

(2R)-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8,13-dioxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentadecanamide
CID 159847511
(2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate
CID 169281457
N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide
CID 157445448
N'-[(3S)-7-amino-2-oxoheptan-3-yl]-N-[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxy-6-oxononyl]-2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-oxononyl]amino]-2-oxoethyl]amino]-8-oxotridecanediamide
CID 161353153
(2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane
CID 161102078
(2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate
CID 155369258
3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid
CID 175889483
12-[3-[19-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-3,12-dioxononadecoxy]-2,2-dimethylpropoxy]-N-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxyhexyl]-10-oxododecanamide
CID 162264334
N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide
CID 122519994
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide
CID 102511617
N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide;N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-6-oxooctanamide;4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N,N'-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide;4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide
CID 162012792

Frequently Asked Questions

What is the IUPAC name of (2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide?
The IUPAC name of (2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide (CID 159225751) is (2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide.
What is the SMILES notation for (2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide?
The canonical SMILES for (2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide is CNCC(=O)CC(=O)CCCCC(=O)CCCCC[C@@H](C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide?
The InChIKey is WTVTVCKXCYSWLK-XTHNSLKQSA-N. The full InChI is InChI=1S/C42H75N3O21/c1-43-19-26(51)18-25(50)9-6-5-8-24(49)7-3-2-4-10-27(40(61)44-11-14-63-41-38(59)36(57)33(54)29(21-47)65-41)45(12-15-62-28-17-23(20-46)31(52)35(56)32(28)53)13-16-64-42-39(60)37(58)34(55)30(22-48)66-42/h23,27-39,41-43,46-48,52-60H,2-22H2,1H3,(H,44,61)/t23-,27+,28+,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39+,41+,42+/m1/s1.
What are the key properties of (2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide?
(2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide has a molecular weight of 958.06 g/mol, XLogP of -6.29, 32 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-16-(methylamino)-8,13,15-trioxo-2-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide is sourced from PubChem (CID 159225751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).