Chemical ID: 3966557

CC12CCC3c4ccc(cc4CCC3C1CCC2O)OC(=O)c5ccccc5
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

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Experimental Annotations

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Descriptor Annotations

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