octadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate

C27H51NO8 — CID 123178551

IUPACoctadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)[C@H](C)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C27H51NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-27(35)21(2)28-26(34)25(33)24(32)23(31)22(30)20-29/h10-11,21-25,29-33H,3-9,12-20H2,1-2H3,(H,28,34)/t21-,22+,23+,24-,25+/m0/s1
InChIKeyTVJGMAPFDPAZTK-VCDBXAJLSA-N
MW517.70 g/mol
LogP2.51
Rot. Bonds23

About octadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate

octadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate (PubChem CID 123178551) has the molecular formula C27H51NO8 and a molecular weight of 517.70 g/mol. Its IUPAC name is octadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate.

Molecular Properties

Compound Nameoctadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate
PubChem CID123178551
Molecular FormulaC27H51NO8
Molecular Weight517.70 g/mol
Exact Mass517.36
IUPAC Nameoctadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)[C@H](C)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C27H51NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-27(35)21(2)28-26(34)25(33)24(32)23(31)22(30)20-29/h10-11,21-25,29-33H,3-9,12-20H2,1-2H3,(H,28,34)/t21-,22+,23+,24-,25+/m0/s1
InChIKeyTVJGMAPFDPAZTK-VCDBXAJLSA-N
XLogP2.51
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 52.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dihydroxyoctadec-4-en-2-yl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
CID 122641710
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(3-undecoxypropyl)hexanamide
CID 172548270
1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate
CID 173456836
(E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide
CID 101086773
(2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
CID 132569626
lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate
CID 23672264
hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate
CID 54498466
sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate
CID 173456832
(2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid
CID 56969147
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
CID 175926566
hexyl 2-(pentanoylamino)propanoate
CID 6420522
sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride
CID 174048200

Frequently Asked Questions

What is the IUPAC name of octadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate?
The IUPAC name of octadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate (CID 123178551) is octadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate.
What is the SMILES notation for octadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate?
The canonical SMILES for octadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate is CCCCCCCCC=CCCCCCCCCOC(=O)[C@H](C)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of octadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate?
The InChIKey is TVJGMAPFDPAZTK-VCDBXAJLSA-N. The full InChI is InChI=1S/C27H51NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-27(35)21(2)28-26(34)25(33)24(32)23(31)22(30)20-29/h10-11,21-25,29-33H,3-9,12-20H2,1-2H3,(H,28,34)/t21-,22+,23+,24-,25+/m0/s1.
What are the key properties of octadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate?
octadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate has a molecular weight of 517.70 g/mol, XLogP of 2.51, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enyl (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoate is sourced from PubChem (CID 123178551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).