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Chemical ID: 6918419
Chemical ID:
6918419
Name [?]:
methyl 7-(2-dimethylaminoethoxycarbonylmethylene)-10-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
SMILES [?]:
CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCCC(C3C(C2=O)O)(C)C(=O)OC)C
InChi [?]:
InChI=1/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19,21-22,29H,7-13H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,32,27,15,16,31,19,6,5,18,20,13,12,8,2,7,4,9,3,24,23,22,28,17,21,14,10,25,26,29,30,11/E:(4,5)/rA:32cCCCCCCCCCOOCCNCCCCCCCCCCOOCCOOCC/rB:s1;s2;s3;s4;s5;s2s6;w7;s8;d9;s9;s11;s12;s13;s14;s14;s4;s17;s18;s19;s20;s17s21;s22;s3s23;d24;s23;s21;s21;d28;s28;s30;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H39NO6 |
All Atoms: | 71 |
Heavy Atoms: | 32 |
Chiral Atoms: | 7 |
ZAP Information [?]
Total: | 11.7161 |
Area: | 656.369 |
Solvation: | -4.69307 |
Coulombic: | -69.0016 |
Bond Count [?]
All: | 34 |
Single: | 30 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 449.58 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.76 |
LogP (Chemaxon): | 3.35 |
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
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