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Chemical ID: 3966557
Chemical ID:
3966557
Name [?]:
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) benzoate
SMILES [?]:
CC12CCC3c4ccc(cc4CCC3C1CCC2O)OC(=O)c5ccccc5
InChi [?]:
InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,24,28,12,8,13,7,16,17,4,3,10,23,11,9,6,5,14,15,18,21,2,19,22,20/E:(3,4)(5,6)/rA:28cCCCCCCCCCCCCCCCCCCOOCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s5s13;s2s14;s15;s16;s2s17;s18;s9;s20;d21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 11.7997 |
Area: | 575.925 |
Solvation: | -2.59844 |
Coulombic: | -40.2284 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 376.488 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.14 |
LogP (Chemaxon): | 5.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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