potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate

C44H82F3KN2O12 — CID 159774101

IUPACpotassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate
SMILESC/C=C\O[C@H]1OC(CO)C(O)C(OCCCCCCCCCC)C1N.C=CCOC1OC(CO)C(O)C(OCCCCCCCCCC)C1NC(=O)C(F)(F)F.CC(C)(C)[O-].[K+]
InChIInChI=1S/C21H36F3NO6.C19H37NO5.C4H9O.K/c1-3-5-6-7-8-9-10-11-13-29-18-16(25-20(28)21(22,23)24)19(30-12-4-2)31-15(14-26)17(18)27;1-3-5-6-7-8-9-10-11-13-23-18-16(20)19(24-12-4-2)25-15(14-21)17(18)22;1-4(2,3)5;/h4,15-19,26-27H,2-3,5-14H2,1H3,(H,25,28);4,12,15-19,21-22H,3,5-11,13-14,20H2,1-2H3;1-3H3;/q;;-1;+1/b;12-4-;;/t;15?,16?,17?,18?,19-;;/m.0../s1
InChIKeyNGMUEFOISLEQND-IYKQAQHZSA-N
MW927.23 g/mol
LogP2.46
Rot. Bonds28

About potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate

potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate (PubChem CID 159774101) has the molecular formula C44H82F3KN2O12 and a molecular weight of 927.23 g/mol. Its IUPAC name is potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate.

Molecular Properties

Compound Namepotassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate
PubChem CID159774101
Molecular FormulaC44H82F3KN2O12
Molecular Weight927.23 g/mol
Exact Mass926.55
IUPAC Namepotassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate
SMILESC/C=C\O[C@H]1OC(CO)C(O)C(OCCCCCCCCCC)C1N.C=CCOC1OC(CO)C(O)C(OCCCCCCCCCC)C1NC(=O)C(F)(F)F.CC(C)(C)[O-].[K+]
InChIInChI=1S/C21H36F3NO6.C19H37NO5.C4H9O.K/c1-3-5-6-7-8-9-10-11-13-29-18-16(25-20(28)21(22,23)24)19(30-12-4-2)31-15(14-26)17(18)27;1-3-5-6-7-8-9-10-11-13-23-18-16(20)19(24-12-4-2)25-15(14-21)17(18)22;1-4(2,3)5;/h4,15-19,26-27H,2-3,5-14H2,1H3,(H,25,28);4,12,15-19,21-22H,3,5-11,13-14,20H2,1-2H3;1-3H3;/q;;-1;+1/b;12-4-;;/t;15?,16?,17?,18?,19-;;/m.0../s1
InChIKeyNGMUEFOISLEQND-IYKQAQHZSA-N
XLogP2.46
TPSA214.48 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.23
LogP ≤ 52.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate with MolForge

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Related Compounds

potassium;(2R,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[(2S,3R,4R,6R)-4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate
CID 159774102
potassium;(2R,3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[(2S,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;methane;2-methylpropan-2-olate
CID 157173859
(2R,3S,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol
CID 59900204
2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide
CID 59080406
(3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine
CID 161287839
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide
CID 18595873
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide
CID 18595870
(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide
CID 123415617
(6S,7R)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[4-decoxy-6-ethyl-5-hydroxy-2-[(Z)-prop-1-enoxy]oxan-3-yl]-3-oxotetradecanamide
CID 123332190
N-[(2R,3S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 124914572
N-[(6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide;undecane
CID 91305899
N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
CID 167221601

Frequently Asked Questions

What is the IUPAC name of potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate?
The IUPAC name of potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate (CID 159774101) is potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate.
What is the SMILES notation for potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate?
The canonical SMILES for potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate is C/C=C\O[C@H]1OC(CO)C(O)C(OCCCCCCCCCC)C1N.C=CCOC1OC(CO)C(O)C(OCCCCCCCCCC)C1NC(=O)C(F)(F)F.CC(C)(C)[O-].[K+].
What is the InChIKey of potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate?
The InChIKey is NGMUEFOISLEQND-IYKQAQHZSA-N. The full InChI is InChI=1S/C21H36F3NO6.C19H37NO5.C4H9O.K/c1-3-5-6-7-8-9-10-11-13-29-18-16(25-20(28)21(22,23)24)19(30-12-4-2)31-15(14-26)17(18)27;1-3-5-6-7-8-9-10-11-13-23-18-16(20)19(24-12-4-2)25-15(14-21)17(18)22;1-4(2,3)5;/h4,15-19,26-27H,2-3,5-14H2,1H3,(H,25,28);4,12,15-19,21-22H,3,5-11,13-14,20H2,1-2H3;1-3H3;/q;;-1;+1/b;12-4-;;/t;15?,16?,17?,18?,19-;;/m.0../s1.
What are the key properties of potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate?
potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate has a molecular weight of 927.23 g/mol, XLogP of 2.46, 28 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate is sourced from PubChem (CID 159774101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).