ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate

C45H56N2O13 — CID 11714836

IUPACethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate
SMILESC=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2NC(C)=O)[C@H](O[C@H](C)C(=O)OCC)[C@H]1NC(C)=O
InChIInChI=1S/C45H56N2O13/c1-6-23-53-44-37(47-30(5)49)41(56-28(3)42(50)52-7-2)39(34(57-44)26-51-24-31-17-11-8-12-18-31)60-45-36(46-29(4)48)40(54-25-32-19-13-9-14-20-32)38-35(58-45)27-55-43(59-38)33-21-15-10-16-22-33/h6,8-22,28,34-41,43-45H,1,7,23-27H2,2-5H3,(H,46,48)(H,47,49)/t28-,34-,35-,36-,37-,38-,39-,40-,41-,43-,44+,45+/m1/s1
InChIKeyILLNHMFCGKOTJL-XGSSCSOVSA-N
MW832.94 g/mol
LogP4.29
Rot. Bonds19

About ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate

ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate (PubChem CID 11714836) has the molecular formula C45H56N2O13 and a molecular weight of 832.94 g/mol. Its IUPAC name is ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate
PubChem CID11714836
Molecular FormulaC45H56N2O13
Molecular Weight832.94 g/mol
Exact Mass832.38
IUPAC Nameethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate
SMILESC=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2NC(C)=O)[C@H](O[C@H](C)C(=O)OCC)[C@H]1NC(C)=O
InChIInChI=1S/C45H56N2O13/c1-6-23-53-44-37(47-30(5)49)41(56-28(3)42(50)52-7-2)39(34(57-44)26-51-24-31-17-11-8-12-18-31)60-45-36(46-29(4)48)40(54-25-32-19-13-9-14-20-32)38-35(58-45)27-55-43(59-38)33-21-15-10-16-22-33/h6,8-22,28,34-41,43-45H,1,7,23-27H2,2-5H3,(H,46,48)(H,47,49)/t28-,34-,35-,36-,37-,38-,39-,40-,41-,43-,44+,45+/m1/s1
InChIKeyILLNHMFCGKOTJL-XGSSCSOVSA-N
XLogP4.29
TPSA167.57 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.94
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate?
The IUPAC name of ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate (CID 11714836) is ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate?
The canonical SMILES for ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate is C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2NC(C)=O)[C@H](O[C@H](C)C(=O)OCC)[C@H]1NC(C)=O.
What is the InChIKey of ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate?
The InChIKey is ILLNHMFCGKOTJL-XGSSCSOVSA-N. The full InChI is InChI=1S/C45H56N2O13/c1-6-23-53-44-37(47-30(5)49)41(56-28(3)42(50)52-7-2)39(34(57-44)26-51-24-31-17-11-8-12-18-31)60-45-36(46-29(4)48)40(54-25-32-19-13-9-14-20-32)38-35(58-45)27-55-43(59-38)33-21-15-10-16-22-33/h6,8-22,28,34-41,43-45H,1,7,23-27H2,2-5H3,(H,46,48)(H,47,49)/t28-,34-,35-,36-,37-,38-,39-,40-,41-,43-,44+,45+/m1/s1.
What are the key properties of ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate?
ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate has a molecular weight of 832.94 g/mol, XLogP of 4.29, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,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]-5-acetamido-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxypropanoate is sourced from PubChem (CID 11714836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).