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Chemical ID: 7446815
Chemical ID:
7446815
Name [?]:
5-(3-benzyloxyphenyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl-hydroxy-methylene)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILES [?]:
COCCCN1C(C(=C(c2ccc3c(c2)OCCO3)O)C(=O)C1=O)c4cccc(c4)OCc5ccccc5
InChi [?]:
InChI=1/C30H29NO7/c1-35-14-6-13-31-27(21-9-5-10-23(17-21)38-19-20-7-3-2-4-8-20)26(29(33)30(31)34)28(32)22-11-12-24-25(18-22)37-16-15-36-24/h2-5,7-12,17-18,27,32H,6,13-16,19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,36,35,37,27,4,34,38,26,28,11,12,5,3,18,17,30,15,32,33,25,10,29,13,14,8,7,9,21,23,6,20,22,24,2,19,16,31/E:(3,4)(7,8)/rA:38cCOCCCNCCCCCCCCCOCCOOCOCOCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s16;s17;s13s18;s9;s8;d21;s6s21;d23;s7;s25;d26;s27;d28;d25s29;s29;s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H29NO7 |
All Atoms: | 67 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.23112 |
Area: | 706.833 |
Solvation: | -8.43971 |
Coulombic: | -76.1749 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 515.554 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.97 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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