(2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid

C32H54O14 — CID 101047258

IUPAC(2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@@H](C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C(=O)O
InChIInChI=1S/C32H54O14/c1-18(44-32-28(38)26(36)25(35)22(46-32)17-43-31-27(37)24(34)20(33)16-42-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(29(39)40)19(2)30(41)45-21/h18,20-28,31-38H,2-17H2,1H3,(H,39,40)/t18-,20-,21+,22-,23+,24+,25-,26+,27-,28-,31+,32-/m1/s1
InChIKeyAVSMQCBTTSMKMJ-AOVZQLOGSA-N
MW662.77 g/mol
LogP0.91
Rot. Bonds20

About (2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid

(2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid (PubChem CID 101047258) has the molecular formula C32H54O14 and a molecular weight of 662.77 g/mol. Its IUPAC name is (2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid
PubChem CID101047258
Molecular FormulaC32H54O14
Molecular Weight662.77 g/mol
Exact Mass662.35
IUPAC Name(2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@@H](C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C(=O)O
InChIInChI=1S/C32H54O14/c1-18(44-32-28(38)26(36)25(35)22(46-32)17-43-31-27(37)24(34)20(33)16-42-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(29(39)40)19(2)30(41)45-21/h18,20-28,31-38H,2-17H2,1H3,(H,39,40)/t18-,20-,21+,22-,23+,24+,25-,26+,27-,28-,31+,32-/m1/s1
InChIKeyAVSMQCBTTSMKMJ-AOVZQLOGSA-N
XLogP0.91
TPSA221.90 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds20
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid?
The IUPAC name of (2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid (CID 101047258) is (2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid?
The canonical SMILES for (2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid is C=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@@H](C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid?
The InChIKey is AVSMQCBTTSMKMJ-AOVZQLOGSA-N. The full InChI is InChI=1S/C32H54O14/c1-18(44-32-28(38)26(36)25(35)22(46-32)17-43-31-27(37)24(34)20(33)16-42-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(29(39)40)19(2)30(41)45-21/h18,20-28,31-38H,2-17H2,1H3,(H,39,40)/t18-,20-,21+,22-,23+,24+,25-,26+,27-,28-,31+,32-/m1/s1.
What are the key properties of (2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid?
(2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid has a molecular weight of 662.77 g/mol, XLogP of 0.91, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 101047258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).