ethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate

C57H62N4O14 — CID 102037639

IUPACethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)N[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OCc4ccccc4)[C@H]3NC(C)=O)[C@H](OCc3ccccc3)[C@H]2NC(C)=O)N1C(=O)c1ccccc1
InChIInChI=1S/C57H62N4O14/c1-4-68-55(66)47-46(61(47)54(65)40-26-16-8-17-27-40)52(64)60-53-44(58-35(2)62)50(69-31-38-22-12-6-13-23-38)48(42(72-53)33-67-30-37-20-10-5-11-21-37)75-57-45(59-36(3)63)51(70-32-39-24-14-7-15-25-39)49-43(73-57)34-71-56(74-49)41-28-18-9-19-29-41/h5-29,42-51,53,56-57H,4,30-34H2,1-3H3,(H,58,62)(H,59,63)(H,60,64)/t42-,43-,44-,45-,46+,47+,48-,49-,50-,51-,53-,56?,57+,61?/m1/s1
InChIKeyMUCMDHMQHKFSFY-GGFGWSJNSA-N
MW1027.14 g/mol
LogP4.91
Rot. Bonds20

About ethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate

ethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate (PubChem CID 102037639) has the molecular formula C57H62N4O14 and a molecular weight of 1027.14 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate
PubChem CID102037639
Molecular FormulaC57H62N4O14
Molecular Weight1027.14 g/mol
Exact Mass1026.43
IUPAC Nameethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)N[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OCc4ccccc4)[C@H]3NC(C)=O)[C@H](OCc3ccccc3)[C@H]2NC(C)=O)N1C(=O)c1ccccc1
InChIInChI=1S/C57H62N4O14/c1-4-68-55(66)47-46(61(47)54(65)40-26-16-8-17-27-40)52(64)60-53-44(58-35(2)62)50(69-31-38-22-12-6-13-23-38)48(42(72-53)33-67-30-37-20-10-5-11-21-37)75-57-45(59-36(3)63)51(70-32-39-24-14-7-15-25-39)49-43(73-57)34-71-56(74-49)41-28-18-9-19-29-41/h5-29,42-51,53,56-57H,4,30-34H2,1-3H3,(H,58,62)(H,59,63)(H,60,64)/t42-,43-,44-,45-,46+,47+,48-,49-,50-,51-,53-,56?,57+,61?/m1/s1
InChIKeyMUCMDHMQHKFSFY-GGFGWSJNSA-N
XLogP4.91
TPSA207.52 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.14
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate with MolForge

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Related Compounds

N-[(2R,4aR,6S,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 71776403
N-[(4aR,6S,7R,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14160808
N-[(4aR,6R,7R,8R,8aS)-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101220295
ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate
CID 102233178
[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 101438834
benzyl 3-[[(2S,4aR,6R,7S,8S,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 124761625
2-[[(2S,4aR,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 124761616
[(3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[(6S,7R,8S,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate
CID 46779883
[(3R,4S,5S,6R)-6-[[(6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 126968659
N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 125029032
[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 70131398
methyl (2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 71165833

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate (CID 102037639) is ethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(=O)N[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OCc4ccccc4)[C@H]3NC(C)=O)[C@H](OCc3ccccc3)[C@H]2NC(C)=O)N1C(=O)c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate?
The InChIKey is MUCMDHMQHKFSFY-GGFGWSJNSA-N. The full InChI is InChI=1S/C57H62N4O14/c1-4-68-55(66)47-46(61(47)54(65)40-26-16-8-17-27-40)52(64)60-53-44(58-35(2)62)50(69-31-38-22-12-6-13-23-38)48(42(72-53)33-67-30-37-20-10-5-11-21-37)75-57-45(59-36(3)63)51(70-32-39-24-14-7-15-25-39)49-43(73-57)34-71-56(74-49)41-28-18-9-19-29-41/h5-29,42-51,53,56-57H,4,30-34H2,1-3H3,(H,58,62)(H,59,63)(H,60,64)/t42-,43-,44-,45-,46+,47+,48-,49-,50-,51-,53-,56?,57+,61?/m1/s1.
What are the key properties of ethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate?
ethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate has a molecular weight of 1027.14 g/mol, XLogP of 4.91, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate is sourced from PubChem (CID 102037639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).