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Chemical ID: 6424164
Chemical ID:
6424164
Name [?]:
methyl 4-methyl-3-[3-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)butyl]-3,5-dihydropyrazole-4-carboxylate
SMILES [?]:
CC(CCC1C(CN=N1)(C)C(=O)OC)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C
InChi [?]:
InChI=1/C32H50N2O3/c1-20(9-12-25-30(5,19-33-34-25)27(36)37-8)21-13-17-32(7)23-10-11-24-28(2,3)26(35)15-16-29(24,4)22(23)14-18-31(21,32)6/h10,20-22,24-25H,9,11-19H2,1-8H3
InChi Info:
AuxInfo=1/0/N:1,33,34,35,10,36,37,14,3,24,25,4,16,21,29,28,17,20,7,2,15,22,23,26,5,30,11,32,27,6,19,18,8,9,31,12,13/E:(2,3)/rA:37cCCCCCCCNNCCOOCCCCCCCCCCCCCCCCCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s5d8;s6;s6;d11;s11;s13;s2;s15;s16;s17;s15s18;s19;s20;s21;s18s22;d23;s24;s25;s22s26;s27;s28;s29;d30;s26s30;s32;s32;s27;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H50N2O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 9 |
ZAP Information [?]
Total: | 13.0513 |
Area: | 714.597 |
Solvation: | -4.8136 |
Coulombic: | -30.6501 |
Bond Count [?]
All: | 41 |
Single: | 37 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 510.751 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.9 |
LogP (Chemaxon): | 7.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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