(2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

C32H54O14 — CID 101047265

IUPAC(2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1C(=O)O
InChIInChI=1S/C32H54O14/c1-19(43-30-25(36)24(35)26(22(16-33)45-30)46-31-27(37)32(41,17-34)18-42-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(28(38)39)20(2)29(40)44-21/h19,21-27,30-31,33-37,41H,2-18H2,1H3,(H,38,39)/t19-,21-,22+,23+,24+,25+,26+,27-,30+,31-,32+/m0/s1
InChIKeyBNJIIKPRHJGVMK-AMJVIYQVSA-N
MW662.77 g/mol
LogP0.91
Rot. Bonds21

About (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

(2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid (PubChem CID 101047265) has the molecular formula C32H54O14 and a molecular weight of 662.77 g/mol. Its IUPAC name is (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
PubChem CID101047265
Molecular FormulaC32H54O14
Molecular Weight662.77 g/mol
Exact Mass662.35
IUPAC Name(2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1C(=O)O
InChIInChI=1S/C32H54O14/c1-19(43-30-25(36)24(35)26(22(16-33)45-30)46-31-27(37)32(41,17-34)18-42-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(28(38)39)20(2)29(40)44-21/h19,21-27,30-31,33-37,41H,2-18H2,1H3,(H,38,39)/t19-,21-,22+,23+,24+,25+,26+,27-,30+,31-,32+/m0/s1
InChIKeyBNJIIKPRHJGVMK-AMJVIYQVSA-N
XLogP0.91
TPSA221.90 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.77
LogP ≤ 50.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-6-[(4S)-4-[(3aR,7aR)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 21603617
(2S,3R)-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
CID 162958063
Ncgc00384888-01_C21H32O9_
CID 75528900
(3aR,4S,9aR,9bR)-4-hydroxy-6-methyl-3-methylidene-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 11796574
(18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid
CID 101047257
(18R)-18-O-1-b-xylopyranosyl-(1-6)-b-D-glucopyranoside
CID 101047258
(18S)-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid
CID 101047261
(18R)-18-O-b-D-Glucopyranoside of murolic acid
CID 101047262
18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid
CID 101047263
(18S)-18-O-a-L-rhamnopyranosyl-(1-4)-b-D-glucopyranosideto protoconstipatic acid
CID 139583885
(18R)-18-O--d-glucopyranosyl-(1-3)-B[-d-glucopyranosyl-(1-2)]-B-d-glucopyranoside of allo-murolic acid
CID 139584057
(18R)-18-O-B-d-glucopyranosyl-(1-2)-[-d-glucopyranosyl-(1-6)]--d-glucopyranoside of allo-murolicacid
CID 139584516

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid (CID 101047265) is (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid is C=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
The InChIKey is BNJIIKPRHJGVMK-AMJVIYQVSA-N. The full InChI is InChI=1S/C32H54O14/c1-19(43-30-25(36)24(35)26(22(16-33)45-30)46-31-27(37)32(41,17-34)18-42-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(28(38)39)20(2)29(40)44-21/h19,21-27,30-31,33-37,41H,2-18H2,1H3,(H,38,39)/t19-,21-,22+,23+,24+,25+,26+,27-,30+,31-,32+/m0/s1.
What are the key properties of (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
(2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid has a molecular weight of 662.77 g/mol, XLogP of 0.91, 21 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 101047265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).