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Chemical ID: 6659821
Chemical ID:
6659821
Name [?]:
17-(4-ethyl-1,5-dimethyl-hex-2-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES [?]:
CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C
InChi [?]:
InChI=1/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,29,30,7,26,27,2,5,4,18,17,9,10,23,14,24,13,20,28,6,3,19,21,16,8,11,15,25,12,22/E:(2,3)/rA:30cCCCCCCCCCCCCCCCCCCCCCOCCCCCCCC/rB:s1;s2;s3;w4;s5;s6;s6;s8;s9;s10;s8s11;s12;s13;s14;s11s15;s16;s17;s18;d19;s20;d21;s21;s23;s15s19s24;s25;s12;s3;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H46O |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 8 |
ZAP Information [?]
Total: | 12.9138 |
Area: | 577.661 |
Solvation: | -1.52773 |
Coulombic: | -13.5507 |
Bond Count [?]
All: | 33 |
Single: | 30 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 410.675 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 8.49 |
LogP (Chemaxon): | 8.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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