[(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate

C45H85NO10 — CID 72723392

IUPAC[(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)NC[C@H]1O[C@H](OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C45H85NO10/c1-4-7-10-13-16-19-22-25-28-31-39(47)46-34-38-42(50)43(51)44(52)45(56-38)54-36-37(55-41(49)33-30-27-24-21-18-15-12-9-6-3)35-53-40(48)32-29-26-23-20-17-14-11-8-5-2/h37-38,42-45,50-52H,4-36H2,1-3H3,(H,46,47)/t37-,38-,42-,43+,44+,45+/m1/s1
InChIKeyBPTGJZIVXBWEOX-GZNROSKZSA-N
MW800.17 g/mol
LogP9.14
Rot. Bonds38

About [(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate

[(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate (PubChem CID 72723392) has the molecular formula C45H85NO10 and a molecular weight of 800.17 g/mol. Its IUPAC name is [(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate
PubChem CID72723392
Molecular FormulaC45H85NO10
Molecular Weight800.17 g/mol
Exact Mass799.62
IUPAC Name[(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)NC[C@H]1O[C@H](OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C45H85NO10/c1-4-7-10-13-16-19-22-25-28-31-39(47)46-34-38-42(50)43(51)44(52)45(56-38)54-36-37(55-41(49)33-30-27-24-21-18-15-12-9-6-3)35-53-40(48)32-29-26-23-20-17-14-11-8-5-2/h37-38,42-45,50-52H,4-36H2,1-3H3,(H,46,47)/t37-,38-,42-,43+,44+,45+/m1/s1
InChIKeyBPTGJZIVXBWEOX-GZNROSKZSA-N
XLogP9.14
TPSA160.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.17
LogP ≤ 59.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate with MolForge

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Related Compounds

[(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate
CID 102456603
[(2S)-3-[(2S,3R,4S,5R,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 71578834
[(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 91151391
[3-[6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 72765110
[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
CID 134760261
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate
CID 10033158
[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate
CID 133017729
[(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate
CID 134771957
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 133019260
[(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 134163613
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentadecanoate
CID 134722332
[(2S)-2-decanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] undecanoate
CID 155817576

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate?
The IUPAC name of [(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate (CID 72723392) is [(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate.
What is the SMILES notation for [(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate?
The canonical SMILES for [(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate is CCCCCCCCCCCC(=O)NC[C@H]1O[C@H](OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate?
The InChIKey is BPTGJZIVXBWEOX-GZNROSKZSA-N. The full InChI is InChI=1S/C45H85NO10/c1-4-7-10-13-16-19-22-25-28-31-39(47)46-34-38-42(50)43(51)44(52)45(56-38)54-36-37(55-41(49)33-30-27-24-21-18-15-12-9-6-3)35-53-40(48)32-29-26-23-20-17-14-11-8-5-2/h37-38,42-45,50-52H,4-36H2,1-3H3,(H,46,47)/t37-,38-,42-,43+,44+,45+/m1/s1.
What are the key properties of [(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate?
[(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate has a molecular weight of 800.17 g/mol, XLogP of 9.14, 38 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate is sourced from PubChem (CID 72723392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).