[(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate

C31H53NO10 — CID 139585696

IUPAC[(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@H](OCCCCCCCCCCCCCCC(C)C(O)=C2C(=O)C(C)N(C)C2=O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C31H53NO10/c1-20(25(35)24-26(36)21(2)32(4)30(24)39)17-15-13-11-9-7-5-6-8-10-12-14-16-18-40-31-28(38)29(41-22(3)34)27(37)23(19-33)42-31/h20-21,23,27-29,31,33,35,37-38H,5-19H2,1-4H3/t20?,21?,23-,27-,28+,29+,31-/m1/s1
InChIKeyWGIDOZHCUPNGEH-BEQXBITGSA-N
MW599.76 g/mol
LogP3.32
Rot. Bonds19

About [(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate

[(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate (PubChem CID 139585696) has the molecular formula C31H53NO10 and a molecular weight of 599.76 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
PubChem CID139585696
Molecular FormulaC31H53NO10
Molecular Weight599.76 g/mol
Exact Mass599.37
IUPAC Name[(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@H](OCCCCCCCCCCCCCCC(C)C(O)=C2C(=O)C(C)N(C)C2=O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C31H53NO10/c1-20(25(35)24-26(36)21(2)32(4)30(24)39)17-15-13-11-9-7-5-6-8-10-12-14-16-18-40-31-28(38)29(41-22(3)34)27(37)23(19-33)42-31/h20-21,23,27-29,31,33,35,37-38H,5-19H2,1-4H3/t20?,21?,23-,27-,28+,29+,31-/m1/s1
InChIKeyWGIDOZHCUPNGEH-BEQXBITGSA-N
XLogP3.32
TPSA163.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.76
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate with MolForge

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Related Compounds

(3E,5R)-3-[(2S)-1-hydroxy-2-methyl-18-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecylidene]-1,5-dimethylpyrrolidine-2,4-dione
CID 162816720
(2R,3R,4S,5R,6R)-2-[(5S)-5-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162843286
1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione
CID 23397604
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate
CID 44551497
[(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 118900715
2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide
CID 177289168
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate
CID 101205164
(2R,3R,4S,5S,6R)-2-[(3R,27R)-3,27-dihydroxyoctacosoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102318033
[(3R,4S,5R,6R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl] acetate
CID 146660249
[6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate
CID 159717673
methyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate
CID 10552609

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate (CID 139585696) is [(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate is CC(=O)O[C@@H]1[C@H](O)[C@H](OCCCCCCCCCCCCCCC(C)C(O)=C2C(=O)C(C)N(C)C2=O)O[C@H](CO)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The InChIKey is WGIDOZHCUPNGEH-BEQXBITGSA-N. The full InChI is InChI=1S/C31H53NO10/c1-20(25(35)24-26(36)21(2)32(4)30(24)39)17-15-13-11-9-7-5-6-8-10-12-14-16-18-40-31-28(38)29(41-22(3)34)27(37)23(19-33)42-31/h20-21,23,27-29,31,33,35,37-38H,5-19H2,1-4H3/t20?,21?,23-,27-,28+,29+,31-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
[(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate has a molecular weight of 599.76 g/mol, XLogP of 3.32, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 139585696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).