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Chemical ID: 3966566
Chemical ID:
3966566
Name [?]:
3-benzyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
SMILES [?]:
CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)OCc5ccccc5
InChi [?]:
InChI=1/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,24,28,12,8,13,7,4,3,10,16,22,23,11,9,6,5,14,15,17,18,2,20,19,21/E:(3,4)(5,6)/rA:28cCCCCCCCCCCCCCCCCCCOOOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s5s13;s2s14;s15;s16;s2s17;s18;s17;s9;s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | 10.4219 |
Area: | 583.408 |
Solvation: | -4.16331 |
Coulombic: | -45.2789 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 378.504 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.66 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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