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

C32H58O13 — CID 146020015

IUPAC[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-2-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate
SMILESCCCCCCCC(O)CC(=O)C(C(=O)OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)(C(O)CCCCCCC)C1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C32H58O13/c1-5-7-9-11-13-15-20(33)17-22(35)32(21(34)16-14-12-10-8-6-2,29-27(40)25(38)23(36)18(3)43-29)31(42)45-30-28(41)26(39)24(37)19(4)44-30/h18-21,23-30,33-34,36-41H,5-17H2,1-4H3/t18-,19-,20?,21?,23-,24-,25+,26+,27+,28+,29?,30?,32?/m0/s1
InChIKeyPPNCQXCFWIWCTR-GFMUKLRQSA-N
MW650.80 g/mol
LogP0.62
Rot. Bonds19

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

[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-2-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate (PubChem CID 146020015) has the molecular formula C32H58O13 and a molecular weight of 650.80 g/mol. Its IUPAC name is [(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-2-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate.

Molecular Properties

Compound Name[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-2-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate
PubChem CID146020015
Molecular FormulaC32H58O13
Molecular Weight650.80 g/mol
Exact Mass650.39
IUPAC Name[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-2-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate
SMILESCCCCCCCC(O)CC(=O)C(C(=O)OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)(C(O)CCCCCCC)C1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C32H58O13/c1-5-7-9-11-13-15-20(33)17-22(35)32(21(34)16-14-12-10-8-6-2,29-27(40)25(38)23(36)18(3)43-29)31(42)45-30-28(41)26(39)24(37)19(4)44-30/h18-21,23-30,33-34,36-41H,5-17H2,1-4H3/t18-,19-,20?,21?,23-,24-,25+,26+,27+,28+,29?,30?,32?/m0/s1
InChIKeyPPNCQXCFWIWCTR-GFMUKLRQSA-N
XLogP0.62
TPSA223.67 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds19
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-2-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate?
The IUPAC name of [(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-2-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate (CID 146020015) is [(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-2-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate.
What is the SMILES notation for [(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-2-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate?
The canonical SMILES for [(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-2-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate is CCCCCCCC(O)CC(=O)C(C(=O)OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)(C(O)CCCCCCC)C1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-2-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate?
The InChIKey is PPNCQXCFWIWCTR-GFMUKLRQSA-N. The full InChI is InChI=1S/C32H58O13/c1-5-7-9-11-13-15-20(33)17-22(35)32(21(34)16-14-12-10-8-6-2,29-27(40)25(38)23(36)18(3)43-29)31(42)45-30-28(41)26(39)24(37)19(4)44-30/h18-21,23-30,33-34,36-41H,5-17H2,1-4H3/t18-,19-,20?,21?,23-,24-,25+,26+,27+,28+,29?,30?,32?/m0/s1.
What are the key properties of [(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-2-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate?
[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-2-[(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, 19 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-2-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate is sourced from PubChem (CID 146020015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).