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Chemical ID: 4555979
Chemical ID:
4555979
Name [?]:
(17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
SMILES [?]:
CC1CC2C3CC=C4CC(CCC4(C3CCC2(C1(C)C(=O)C)C)C)OC(=O)C
InChi [?]:
InChI=1/C25H38O3/c1-15-13-22-20-8-7-18-14-19(28-17(3)27)9-11-23(18,4)21(20)10-12-24(22,5)25(15,6)16(2)26/h7,15,19-22H,8-14H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,22,28,24,23,19,7,6,11,15,12,16,3,9,2,20,26,8,10,5,14,4,13,17,18,21,27,25/rA:28cCCCCCCCCCCCCCCCCCCCCOCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s9;s10;s11;s8s12;s5s13;s14;s15;s4s16;s2s17;s18;s18;d20;s20;s17;s13;s10;s25;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H38O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 8 |
ZAP Information [?]
Total: | 11.3845 |
Area: | 571.816 |
Solvation: | -2.91085 |
Coulombic: | -27.7211 |
Bond Count [?]
All: | 31 |
Single: | 28 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 386.567 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.02 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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