[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate

C34H64O9 — CID 57127742

IUPAC[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate
SMILES[2H]C(C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H64O9/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(36)41-27(23-21-19-17-15-12-10-8-6-4-2)25-30(37)43-34-33(40)32(39)31(38)28(26-35)42-34/h27-28,31-35,38-40H,3-26H2,1-2H3/t27-,28-,31-,32+,33-,34?/m1/s1/i25D/t25?,27-,28-,31-,32+,33-,34?
InChIKeyYEYUPAPBYCEHAH-FQTKOACTSA-N
MW617.88 g/mol
LogP6.25
Rot. Bonds27

About [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate (PubChem CID 57127742) has the molecular formula C34H64O9 and a molecular weight of 617.88 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate
PubChem CID57127742
Molecular FormulaC34H64O9
Molecular Weight617.88 g/mol
Exact Mass617.46
IUPAC Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate
SMILES[2H]C(C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H64O9/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(36)41-27(23-21-19-17-15-12-10-8-6-4-2)25-30(37)43-34-33(40)32(39)31(38)28(26-35)42-34/h27-28,31-35,38-40H,3-26H2,1-2H3/t27-,28-,31-,32+,33-,34?/m1/s1/i25D/t25?,27-,28-,31-,32+,33-,34?
InChIKeyYEYUPAPBYCEHAH-FQTKOACTSA-N
XLogP6.25
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.88
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate
CID 123415330
[1-dodecoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octacosanoate
CID 164501457
[(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate
CID 91002701
[2-octacosanoyloxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate
CID 102206732
[2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate
CID 102206733
[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-undecanoyloxypropyl] hexadecanoate
CID 155488006
[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate
CID 138179413
[2-pentacosanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
CID 133020603
[1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate
CID 138286498
[(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] pentacosanoate
CID 134736829
[(2S)-1-henicosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate
CID 134756266

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate?
The IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate (CID 57127742) is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate.
What is the SMILES notation for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate?
The canonical SMILES for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate is [2H]C(C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate?
The InChIKey is YEYUPAPBYCEHAH-FQTKOACTSA-N. The full InChI is InChI=1S/C34H64O9/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(36)41-27(23-21-19-17-15-12-10-8-6-4-2)25-30(37)43-34-33(40)32(39)31(38)28(26-35)42-34/h27-28,31-35,38-40H,3-26H2,1-2H3/t27-,28-,31-,32+,33-,34?/m1/s1/i25D/t25?,27-,28-,31-,32+,33-,34?.
What are the key properties of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate?
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate has a molecular weight of 617.88 g/mol, XLogP of 6.25, 27 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 57127742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).