(1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one

C35H36N2O13 — CID 102204485

IUPAC(1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
SMILESC=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@@H]2OC(=O)N(C(=O)N3C(=O)O[C@H]4[C@H]5OC(c6ccccc6)OC[C@H]5O[C@H](OCC=C)[C@@H]43)[C@@H]12
InChIInChI=1S/C35H36N2O13/c1-3-15-41-31-23-27(25-21(45-31)17-43-29(47-25)19-11-7-5-8-12-19)49-34(39)36(23)33(38)37-24-28(50-35(37)40)26-22(46-32(24)42-16-4-2)18-44-30(48-26)20-13-9-6-10-14-20/h3-14,21-32H,1-2,15-18H2/t21-,22-,23-,24-,25+,26+,27-,28-,29?,30?,31+,32+/m1/s1
InChIKeyILBKUEOSIOINFY-KNIVBPRJSA-N
MW692.67 g/mol
LogP3.57
Rot. Bonds8

About (1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one

(1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one (PubChem CID 102204485) has the molecular formula C35H36N2O13 and a molecular weight of 692.67 g/mol. Its IUPAC name is (1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one.

Molecular Properties

Compound Name(1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
PubChem CID102204485
Molecular FormulaC35H36N2O13
Molecular Weight692.67 g/mol
Exact Mass692.22
IUPAC Name(1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
SMILESC=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@@H]2OC(=O)N(C(=O)N3C(=O)O[C@H]4[C@H]5OC(c6ccccc6)OC[C@H]5O[C@H](OCC=C)[C@@H]43)[C@@H]12
InChIInChI=1S/C35H36N2O13/c1-3-15-41-31-23-27(25-21(45-31)17-43-29(47-25)19-11-7-5-8-12-19)49-34(39)36(23)33(38)37-24-28(50-35(37)40)26-22(46-32(24)42-16-4-2)18-44-30(48-26)20-13-9-6-10-14-20/h3-14,21-32H,1-2,15-18H2/t21-,22-,23-,24-,25+,26+,27-,28-,29?,30?,31+,32+/m1/s1
InChIKeyILBKUEOSIOINFY-KNIVBPRJSA-N
XLogP3.57
TPSA149.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.67
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one with MolForge

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Related Compounds

(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 93477372
(6S,8S,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 172641706
[(6S,8aS)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 174139244
(1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane
CID 101491608
2-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 139070663
N-[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101094970
[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 10432661
[(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 11445067
[(4aR,6S,7R,8S,8aR)-8-(2-chloroacetyl)oxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10505168
[(2R,4aR,6S,7R,8S,8aS)-6-[[(2R,4aR,6R,7R,8S,8aR)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 177446296
(4aR,6R,7R,8S,8aR)-2-phenyl-6,7-bis(phenylmethoxy)-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163337716
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 18595876

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
The IUPAC name of (1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one (CID 102204485) is (1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one.
What is the SMILES notation for (1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
The canonical SMILES for (1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one is C=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@@H]2OC(=O)N(C(=O)N3C(=O)O[C@H]4[C@H]5OC(c6ccccc6)OC[C@H]5O[C@H](OCC=C)[C@@H]43)[C@@H]12.
What is the InChIKey of (1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
The InChIKey is ILBKUEOSIOINFY-KNIVBPRJSA-N. The full InChI is InChI=1S/C35H36N2O13/c1-3-15-41-31-23-27(25-21(45-31)17-43-29(47-25)19-11-7-5-8-12-19)49-34(39)36(23)33(38)37-24-28(50-35(37)40)26-22(46-32(24)42-16-4-2)18-44-30(48-26)20-13-9-6-10-14-20/h3-14,21-32H,1-2,15-18H2/t21-,22-,23-,24-,25+,26+,27-,28-,29?,30?,31+,32+/m1/s1.
What are the key properties of (1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
(1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one has a molecular weight of 692.67 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one is sourced from PubChem (CID 102204485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).