benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate

C53H91NO10 — CID 142651426

IUPACbenzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCCC(=O)OCc2ccccc2)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C53H91NO10/c1-44-50(62-45(2)55)51(63-46(3)56)52(64-47(4)57)53(61-44)59-42-36-29-25-21-17-13-9-12-16-20-24-28-35-41-54-40-34-27-23-19-15-11-8-6-5-7-10-14-18-22-26-33-39-49(58)60-43-48-37-31-30-32-38-48/h30-32,37-38,44,50-54H,5-29,33-36,39-43H2,1-4H3/t44-,50+,51+,52-,53-/m0/s1
InChIKeyNXVYFKOTOZXLKB-DDJUEWFESA-N
MW902.31 g/mol
LogP12.58
Rot. Bonds41

About benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate

benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate (PubChem CID 142651426) has the molecular formula C53H91NO10 and a molecular weight of 902.31 g/mol. Its IUPAC name is benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate.

Molecular Properties

Compound Namebenzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate
PubChem CID142651426
Molecular FormulaC53H91NO10
Molecular Weight902.31 g/mol
Exact Mass901.66
IUPAC Namebenzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCCC(=O)OCc2ccccc2)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C53H91NO10/c1-44-50(62-45(2)55)51(63-46(3)56)52(64-47(4)57)53(61-44)59-42-36-29-25-21-17-13-9-12-16-20-24-28-35-41-54-40-34-27-23-19-15-11-8-6-5-7-10-14-18-22-26-33-39-49(58)60-43-48-37-31-30-32-38-48/h30-32,37-38,44,50-54H,5-29,33-36,39-43H2,1-4H3/t44-,50+,51+,52-,53-/m0/s1
InChIKeyNXVYFKOTOZXLKB-DDJUEWFESA-N
XLogP12.58
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds41
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.31
LogP ≤ 512.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
methyl 6-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 10744620
[(2S,3R,4R,5S,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-propoxyoxan-3-yl] acetate
CID 10667472
benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate
CID 174343827
N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine
CID 101093155
[(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 101091390
[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
CID 121459049
2-[[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid
CID 135337890
benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate
CID 175889545
methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate
CID 177495514
benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate
CID 157057145
[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate
CID 160919622

Frequently Asked Questions

What is the IUPAC name of benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate?
The IUPAC name of benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate (CID 142651426) is benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate.
What is the SMILES notation for benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate?
The canonical SMILES for benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCCC(=O)OCc2ccccc2)O[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate?
The InChIKey is NXVYFKOTOZXLKB-DDJUEWFESA-N. The full InChI is InChI=1S/C53H91NO10/c1-44-50(62-45(2)55)51(63-46(3)56)52(64-47(4)57)53(61-44)59-42-36-29-25-21-17-13-9-12-16-20-24-28-35-41-54-40-34-27-23-19-15-11-8-6-5-7-10-14-18-22-26-33-39-49(58)60-43-48-37-31-30-32-38-48/h30-32,37-38,44,50-54H,5-29,33-36,39-43H2,1-4H3/t44-,50+,51+,52-,53-/m0/s1.
What are the key properties of benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate?
benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate has a molecular weight of 902.31 g/mol, XLogP of 12.58, 41 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate is sourced from PubChem (CID 142651426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).