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

C39H66O20 — CID 139584516

IUPAC(2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@@H](C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)[C@H]1C(=O)O
InChIInChI=1S/C39H66O20/c1-19(14-12-10-8-6-4-3-5-7-9-11-13-15-21-25(35(50)51)20(2)36(52)55-21)54-39-34(59-38-33(49)30(46)27(43)23(17-41)57-38)31(47)28(44)24(58-39)18-53-37-32(48)29(45)26(42)22(16-40)56-37/h19,21-34,37-49H,2-18H2,1H3,(H,50,51)/t19-,21+,22?,23?,24?,25+,26?,27?,28?,29?,30?,31?,32?,33?,34?,37?,38?,39?/m1/s1
InChIKeyADYRTTQRSHFPFG-OYNPUQFGSA-N
MW854.94 g/mol
LogP-1.91
Rot. Bonds24

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

(2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid (PubChem CID 139584516) has the molecular formula C39H66O20 and a molecular weight of 854.94 g/mol. Its IUPAC name is (2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
PubChem CID139584516
Molecular FormulaC39H66O20
Molecular Weight854.94 g/mol
Exact Mass854.41
IUPAC Name(2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@@H](C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)[C@H]1C(=O)O
InChIInChI=1S/C39H66O20/c1-19(14-12-10-8-6-4-3-5-7-9-11-13-15-21-25(35(50)51)20(2)36(52)55-21)54-39-34(59-38-33(49)30(46)27(43)23(17-41)57-38)31(47)28(44)24(58-39)18-53-37-32(48)29(45)26(42)22(16-40)56-37/h19,21-34,37-49H,2-18H2,1H3,(H,50,51)/t19-,21+,22?,23?,24?,25+,26?,27?,28?,29?,30?,31?,32?,33?,34?,37?,38?,39?/m1/s1
InChIKeyADYRTTQRSHFPFG-OYNPUQFGSA-N
XLogP-1.91
TPSA321.28 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.94
LogP ≤ 5-1.91
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid (CID 139584516) is (2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid is C=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@@H](C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
The InChIKey is ADYRTTQRSHFPFG-OYNPUQFGSA-N. The full InChI is InChI=1S/C39H66O20/c1-19(14-12-10-8-6-4-3-5-7-9-11-13-15-21-25(35(50)51)20(2)36(52)55-21)54-39-34(59-38-33(49)30(46)27(43)23(17-41)57-38)31(47)28(44)24(58-39)18-53-37-32(48)29(45)26(42)22(16-40)56-37/h19,21-34,37-49H,2-18H2,1H3,(H,50,51)/t19-,21+,22?,23?,24?,25+,26?,27?,28?,29?,30?,31?,32?,33?,34?,37?,38?,39?/m1/s1.
What are the key properties of (2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
(2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid has a molecular weight of 854.94 g/mol, XLogP of -1.91, 24 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(14R)-14-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 139584516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).