[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate

C32H58O13 — CID 90875905

IUPAC[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate
SMILESCCCCCCCC(O)C(C(=O)CC(O)CCCCCCCC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)OC1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C32H58O13/c1-4-5-6-8-12-15-21(34)24(31(42)45-32-30(41)29(40)26(37)19(3)44-32)22(35)17-20(33)14-11-9-7-10-13-16-23-27(38)28(39)25(36)18(2)43-23/h18-21,23-30,32-34,36-41H,4-17H2,1-3H3/t18-,19+,20?,21?,23?,24?,25-,26+,27-,28+,29-,30-,32?/m0/s1
InChIKeyUBSCMMVTAKRKLA-RHQYFZNPSA-N
MW650.80 g/mol
LogP0.62
Rot. Bonds20

About [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate

[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate (PubChem CID 90875905) has the molecular formula C32H58O13 and a molecular weight of 650.80 g/mol. Its IUPAC name is [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate.

Molecular Properties

Compound Name[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate
PubChem CID90875905
Molecular FormulaC32H58O13
Molecular Weight650.80 g/mol
Exact Mass650.39
IUPAC Name[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate
SMILESCCCCCCCC(O)C(C(=O)CC(O)CCCCCCCC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)OC1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C32H58O13/c1-4-5-6-8-12-15-21(34)24(31(42)45-32-30(41)29(40)26(37)19(3)44-32)22(35)17-20(33)14-11-9-7-10-13-16-23-27(38)28(39)25(36)18(2)43-23/h18-21,23-30,32-34,36-41H,4-17H2,1-3H3/t18-,19+,20?,21?,23?,24?,25-,26+,27-,28+,29-,30-,32?/m0/s1
InChIKeyUBSCMMVTAKRKLA-RHQYFZNPSA-N
XLogP0.62
TPSA223.67 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.80
LogP ≤ 50.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate?
The IUPAC name of [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate (CID 90875905) is [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate.
What is the SMILES notation for [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate?
The canonical SMILES for [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate is CCCCCCCC(O)C(C(=O)CC(O)CCCCCCCC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)OC1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate?
The InChIKey is UBSCMMVTAKRKLA-RHQYFZNPSA-N. The full InChI is InChI=1S/C32H58O13/c1-4-5-6-8-12-15-21(34)24(31(42)45-32-30(41)29(40)26(37)19(3)44-32)22(35)17-20(33)14-11-9-7-10-13-16-23-27(38)28(39)25(36)18(2)43-23/h18-21,23-30,32-34,36-41H,4-17H2,1-3H3/t18-,19+,20?,21?,23?,24?,25-,26+,27-,28+,29-,30-,32?/m0/s1.
What are the key properties of [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate?
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate has a molecular weight of 650.80 g/mol, XLogP of 0.62, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate is sourced from PubChem (CID 90875905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).