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Chemical ID: 4557393
Chemical ID:
4557393
Name [?]:
[2-(11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] acetate
SMILES [?]:
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O
InChi [?]:
InChI=1/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,20,22,18,6,19,7,3,15,10,25,2,27,16,4,5,14,11,23,12,13,9,8,28,17,21,24,30,26/rA:30cCCCCCCCCCCCCCCCCOCCCOCCOCOCOCO/rB:s1;s2;s3;s4;s5;s6;s7;s5s8;s9;s10;s4s11;s12;s2s13;d14;s15;d16;s16;s13d18;s13;s11;s9;s8;d23;s23;s25;s26;d27;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H32O6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 8 |
ZAP Information [?]
Total: | 9.25666 |
Area: | 588.828 |
Solvation: | -5.46404 |
Coulombic: | -69.5759 |
Bond Count [?]
All: | 33 |
Single: | 28 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 416.507 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.84 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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