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Chemical ID: 4931237
Chemical ID:
4931237
Name [?]:
None
SMILES [?]:
COC(=O)CCC(=O)c1ccc2c(c1)CC3(C2)Cc4ccc(cc4C3)C(=O)CCC(=O)OC
InChi [?]:
InChI=1/C27H28O6/c1-32-25(30)9-7-23(28)17-3-5-19-13-27(15-21(19)11-17)14-20-6-4-18(12-22(20)16-27)24(29)8-10-26(31)33-2/h3-6,11-12H,7-10,13-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,10,21,11,20,6,28,5,29,14,23,17,18,15,25,9,22,12,19,13,24,7,26,3,30,16,8,27,4,31,2,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(28,29)(30,31)(32,33)/rA:33nCOCOCCCOCCCCCCCCCCCCCCCCCCOCCCOOC/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s13;s15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s16s24;s22;d26;s26;s28;s29;d30;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8723 |
Area: | 725.422 |
Solvation: | -5.2633 |
Coulombic: | -51.2808 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 448.508 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.96 |
LogP (Chemaxon): | 3.08 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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