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Chemical ID: 4557561
Chemical ID:
4557561
Name [?]:
methyl 4-(3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
SMILES [?]:
CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(=O)CC4C3(CCC(C4)O)C)O)C
InChi [?]:
InChI=1/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-19,21,23,26,28H,5-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,30,8,3,10,11,4,24,23,26,20,15,2,21,25,9,12,16,18,14,5,17,22,13,27,19,29,6,7/rA:30cCCCCCOOCCCCCCCCCCCOCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s5;s7;s2;s9;s10;s11;s9s12;s13;s14;s15;s12s16;s17;d18;s18;s20;s16s21;s22;s23;s24;s21s25;s25;s22;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H40O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 10 |
ZAP Information [?]
Total: | 10.0493 |
Area: | 603.726 |
Solvation: | -5.04385 |
Coulombic: | -59.5602 |
Bond Count [?]
All: | 33 |
Single: | 31 |
Double: | 2 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 420.582 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.0 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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