benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate

C40H49NO17 — CID 10747995

IUPACbenzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate
SMILESCOC(=O)[C@@H](OC(C)=O)[C@H]1OC(OC)[C@@H](OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@H]1[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C40H49NO17/c1-21-31(53-22(2)42)36(56-25(5)45)35(51-19-27-15-11-9-12-16-27)30(41(21)40(48)52-20-28-17-13-10-14-18-28)32(54-23(3)43)29-33(37(38(47)49-7)57-26(6)46)58-39(50-8)34(29)55-24(4)44/h9-18,21,29-37,39H,19-20H2,1-8H3/t21-,29-,30+,31+,32+,33+,34+,35+,36+,37+,39?/m1/s1
InChIKeyQSNNUQZDGYANIQ-ZTUNSXOZSA-N
MW815.82 g/mol
LogP2.80
Rot. Bonds15

About benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate

benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate (PubChem CID 10747995) has the molecular formula C40H49NO17 and a molecular weight of 815.82 g/mol. Its IUPAC name is benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate
PubChem CID10747995
Molecular FormulaC40H49NO17
Molecular Weight815.82 g/mol
Exact Mass815.30
IUPAC Namebenzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate
SMILESCOC(=O)[C@@H](OC(C)=O)[C@H]1OC(OC)[C@@H](OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@H]1[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C40H49NO17/c1-21-31(53-22(2)42)36(56-25(5)45)35(51-19-27-15-11-9-12-16-27)30(41(21)40(48)52-20-28-17-13-10-14-18-28)32(54-23(3)43)29-33(37(38(47)49-7)57-26(6)46)58-39(50-8)34(29)55-24(4)44/h9-18,21,29-37,39H,19-20H2,1-8H3/t21-,29-,30+,31+,32+,33+,34+,35+,36+,37+,39?/m1/s1
InChIKeyQSNNUQZDGYANIQ-ZTUNSXOZSA-N
XLogP2.80
TPSA215.03 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.82
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate with MolForge

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Related Compounds

(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-(phenylmethoxymethoxy)cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 44312595
[(3R,4S,5S)-2-acetyloxy-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 171343736
(4S)-4-benzyl-3-[(2S)-2-[(4S,5S,6R)-6-[[(2R,4R,6S)-4-methoxy-6-methyloxan-2-yl]methyl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one
CID 10626519
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate
CID 11051075
ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate
CID 23731222
(2R)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-morpholin-4-yl-2-phenylmethoxyethanone
CID 44249105
tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
CID 71733319
ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
CID 71734648
methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 101806117
methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 102131692
(2S,3S,4S,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836472
(2S,3R,4R,5R,6S)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836473

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate (CID 10747995) is benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate is COC(=O)[C@@H](OC(C)=O)[C@H]1OC(OC)[C@@H](OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@H]1[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate?
The InChIKey is QSNNUQZDGYANIQ-ZTUNSXOZSA-N. The full InChI is InChI=1S/C40H49NO17/c1-21-31(53-22(2)42)36(56-25(5)45)35(51-19-27-15-11-9-12-16-27)30(41(21)40(48)52-20-28-17-13-10-14-18-28)32(54-23(3)43)29-33(37(38(47)49-7)57-26(6)46)58-39(50-8)34(29)55-24(4)44/h9-18,21,29-37,39H,19-20H2,1-8H3/t21-,29-,30+,31+,32+,33+,34+,35+,36+,37+,39?/m1/s1.
What are the key properties of benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate?
benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate has a molecular weight of 815.82 g/mol, XLogP of 2.80, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate is sourced from PubChem (CID 10747995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).