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Chemical ID: 6660462
Chemical ID:
6660462
Name [?]:
methyl 4-(7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
SMILES [?]:
CC(CCC(=O)OC)C1CCC2C1(C(=O)CC3C2C(CC4C3(CCC(C4)O)C)OC(=O)C)C
InChi [?]:
InChI=1/C27H42O6/c1-15(6-9-24(31)32-5)19-7-8-20-25-21(14-23(30)27(19,20)4)26(3)11-10-18(29)12-17(26)13-22(25)33-16(2)28/h15,17-22,25,29H,6-14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,32,28,33,8,3,10,11,4,24,23,26,20,16,2,30,21,25,9,12,17,19,14,5,18,22,13,31,27,15,6,7,29/rA:33cCCCCCOOCCCCCCCOCCCCCCCCCCCOCOCOCC/rB:s1;s2;s3;s4;d5;s5;s7;s2;s9;s10;s11;s9s12;s13;d14;s14;s16;s12s17;s18;s19;s20;s17s21;s22;s23;s24;s21s25;s25;s22;s19;s29;d30;s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H42O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 10 |
ZAP Information [?]
Total: | 11.1511 |
Area: | 657.449 |
Solvation: | -5.28516 |
Coulombic: | -60.7347 |
Bond Count [?]
All: | 36 |
Single: | 33 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 462.619 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.55 |
LogP (Chemaxon): | 4.05 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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