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Chemical ID: 4574611
Chemical ID:
4574611
Name [?]:
None
SMILES [?]:
CC(c1ccccc1)N2CC(=O)N3C(C2=O)Cc4c5ccccc5[nH]c4C3c6cc(ccc6OC)OC
InChi [?]:
InChI=1/C30H29N3O4/c1-18(19-9-5-4-6-10-19)32-17-27(34)33-25(30(32)35)16-22-21-11-7-8-12-24(21)31-28(22)29(33)23-15-20(36-2)13-14-26(23)37-3/h4-15,18,25,29,31H,16-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,37,35,6,5,7,21,22,4,8,20,23,31,32,29,17,10,2,3,30,19,18,28,24,14,33,11,26,27,15,25,9,13,12,16,36,34/E:(5,6)(9,10)/rA:37cCCCCCCCCNCCONCCOCCCCCCCCNCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;d11;s11;s13;s9s14;d15;s14;s17;s18;s19;d20;s21;d22;d19s23;s24;d18s25;s13s26;s27;s28;d29;s30;d31;d28s32;s33;s34;s30;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H29N3O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.547 |
Area: | 691.557 |
Solvation: | -5.74192 |
Coulombic: | -61.161 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 495.569 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.01 |
LogP (Chemaxon): | 3.99 |
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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