[(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate

C74H127Cl3N2O14 — CID 22952407

IUPAC[(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H](COCc1ccccc1)CO[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C74H127Cl3N2O14/c1-7-11-15-19-23-27-31-35-42-48-61(89-65(81)50-44-37-33-29-25-21-17-13-9-3)52-64(80)78-60(55-85-54-59-46-40-39-41-47-59)56-86-71-68(79-72(84)87-58-74(75,76)77)70(69-63(91-71)57-88-73(5,6)93-69)92-67(83)53-62(49-43-36-32-28-24-20-16-12-8-2)90-66(82)51-45-38-34-30-26-22-18-14-10-4/h39-41,46-47,60-63,68-71H,7-38,42-45,48-58H2,1-6H3,(H,78,80)(H,79,84)/t60-,61+,62+,63+,68+,69+,70+,71+/m0/s1
InChIKeyLGXMIQDIZDXAAF-AQKHNGPNSA-N
MW1375.19 g/mol
LogP19.25
Rot. Bonds57

About [(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate

[(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate (PubChem CID 22952407) has the molecular formula C74H127Cl3N2O14 and a molecular weight of 1375.19 g/mol. Its IUPAC name is [(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate.

Molecular Properties

Compound Name[(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate
PubChem CID22952407
Molecular FormulaC74H127Cl3N2O14
Molecular Weight1375.19 g/mol
Exact Mass1372.84
IUPAC Name[(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H](COCc1ccccc1)CO[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C74H127Cl3N2O14/c1-7-11-15-19-23-27-31-35-42-48-61(89-65(81)50-44-37-33-29-25-21-17-13-9-3)52-64(80)78-60(55-85-54-59-46-40-39-41-47-59)56-86-71-68(79-72(84)87-58-74(75,76)77)70(69-63(91-71)57-88-73(5,6)93-69)92-67(83)53-62(49-43-36-32-28-24-20-16-12-8-2)90-66(82)51-45-38-34-30-26-22-18-14-10-4/h39-41,46-47,60-63,68-71H,7-38,42-45,48-58H2,1-6H3,(H,78,80)(H,79,84)/t60-,61+,62+,63+,68+,69+,70+,71+/m0/s1
InChIKeyLGXMIQDIZDXAAF-AQKHNGPNSA-N
XLogP19.25
TPSA192.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds57
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.19
LogP ≤ 519.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate?
The IUPAC name of [(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate (CID 22952407) is [(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate.
What is the SMILES notation for [(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate?
The canonical SMILES for [(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate is CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H](COCc1ccccc1)CO[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate?
The InChIKey is LGXMIQDIZDXAAF-AQKHNGPNSA-N. The full InChI is InChI=1S/C74H127Cl3N2O14/c1-7-11-15-19-23-27-31-35-42-48-61(89-65(81)50-44-37-33-29-25-21-17-13-9-3)52-64(80)78-60(55-85-54-59-46-40-39-41-47-59)56-86-71-68(79-72(84)87-58-74(75,76)77)70(69-63(91-71)57-88-73(5,6)93-69)92-67(83)53-62(49-43-36-32-28-24-20-16-12-8-2)90-66(82)51-45-38-34-30-26-22-18-14-10-4/h39-41,46-47,60-63,68-71H,7-38,42-45,48-58H2,1-6H3,(H,78,80)(H,79,84)/t60-,61+,62+,63+,68+,69+,70+,71+/m0/s1.
What are the key properties of [(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate?
[(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate has a molecular weight of 1375.19 g/mol, XLogP of 19.25, 57 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate is sourced from PubChem (CID 22952407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).