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Chemical ID: 5581067
Chemical ID:
5581067
Name [?]:
17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES [?]:
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C
InChi [?]:
InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,8,27,28,5,4,6,19,18,10,11,23,15,22,14,26,2,7,20,24,17,9,12,16,21,13,25/E:(1,2)/rA:28cCCCCCCCCCCCCCCCCCCCCCCCCOCCC/rB:s1;s2;s2;s4;s5;s6;s7;s7;s9;s10;s11;s9s12;s13;s14;s15;s12s16;s17;s18;d19;s16s20;s21;s22;s23;d24;s20s24;s21;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H44O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 7 |
ZAP Information [?]
Total: | 13.4008 |
Area: | 598.444 |
Solvation: | -1.56025 |
Coulombic: | -12.0389 |
Bond Count [?]
All: | 31 |
Single: | 29 |
Double: | 2 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 384.638 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 7.98 |
LogP (Chemaxon): | 7.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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