[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate

C61H105NO10 — CID 15114798

IUPAC[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
SMILESC=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C61H105NO10/c1-7-11-14-17-20-23-24-27-30-33-39-44-55(64)69-52(43-38-32-29-26-22-19-16-13-9-3)47-56(65)71-59-57(60(66-45-10-4)70-53-49-68-61(5,6)72-58(53)59)62-54(63)46-51(67-48-50-40-35-34-36-41-50)42-37-31-28-25-21-18-15-12-8-2/h10,34-36,40-41,51-53,57-60H,4,7-9,11-33,37-39,42-49H2,1-3,5-6H3,(H,62,63)/t51-,52-,53-,57-,58-,59-,60+/m1/s1
InChIKeyHSGDVRURDMKEKG-NAPIACSHSA-N
MW1012.51 g/mol
LogP15.28
Rot. Bonds45

About [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate

[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate (PubChem CID 15114798) has the molecular formula C61H105NO10 and a molecular weight of 1012.51 g/mol. Its IUPAC name is [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate.

Molecular Properties

Compound Name[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
PubChem CID15114798
Molecular FormulaC61H105NO10
Molecular Weight1012.51 g/mol
Exact Mass1011.77
IUPAC Name[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
SMILESC=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C61H105NO10/c1-7-11-14-17-20-23-24-27-30-33-39-44-55(64)69-52(43-38-32-29-26-22-19-16-13-9-3)47-56(65)71-59-57(60(66-45-10-4)70-53-49-68-61(5,6)72-58(53)59)62-54(63)46-51(67-48-50-40-35-34-36-41-50)42-37-31-28-25-21-18-15-12-8-2/h10,34-36,40-41,51-53,57-60H,4,7-9,11-33,37-39,42-49H2,1-3,5-6H3,(H,62,63)/t51-,52-,53-,57-,58-,59-,60+/m1/s1
InChIKeyHSGDVRURDMKEKG-NAPIACSHSA-N
XLogP15.28
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.51
LogP ≤ 515.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15114803
[(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
[(2R,3S,4R,5R,6S)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-amino-2-phenyl-8-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoyl]amino]oxan-4-yl] (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoate
CID 11297915
[(4aR,7R,8R,8aS)-6-hydroxy-2,2-dimethyl-7-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate
CID 90687388
[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoyl]amino]oxan-4-yl] (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoate
CID 11469035
[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3,6-bis(phenylmethoxy)-4-prop-2-enoxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]methoxy]-5-hydroxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 87368867
[(4aR,6R,7R,8R,8aS)-6-hydroxy-2,2-dimethyl-7-[[(3S)-3-(9-naphthalen-2-ylnonanoyloxy)tetradecanoyl]amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 9-naphthalen-2-ylnonanoate
CID 57122329
[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3S)-3-phenylmethoxytetradecanoate
CID 11007297
[(3R)-1-[[2-[[3,4-bis(phenylmethoxy)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-5-[methyl(phenylmethoxy)phosphoryl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 59392601
[(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 162774489
[(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate
CID 57128701
[(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 56613627

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The IUPAC name of [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate (CID 15114798) is [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate.
What is the SMILES notation for [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The canonical SMILES for [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate is C=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1.
What is the InChIKey of [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The InChIKey is HSGDVRURDMKEKG-NAPIACSHSA-N. The full InChI is InChI=1S/C61H105NO10/c1-7-11-14-17-20-23-24-27-30-33-39-44-55(64)69-52(43-38-32-29-26-22-19-16-13-9-3)47-56(65)71-59-57(60(66-45-10-4)70-53-49-68-61(5,6)72-58(53)59)62-54(63)46-51(67-48-50-40-35-34-36-41-50)42-37-31-28-25-21-18-15-12-8-2/h10,34-36,40-41,51-53,57-60H,4,7-9,11-33,37-39,42-49H2,1-3,5-6H3,(H,62,63)/t51-,52-,53-,57-,58-,59-,60+/m1/s1.
What are the key properties of [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate?
[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate has a molecular weight of 1012.51 g/mol, XLogP of 15.28, 45 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 15114798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).