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Chemical ID: 6679051
Chemical ID:
6679051
Name [?]:
4-[[17-(2-methoxycarbonyl-1-methyl-ethyl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid
SMILES [?]:
CC(CC(=O)OC)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
InChi [?]:
InChI=1/C28H42O7/c1-16(13-26(33)34-4)20-7-8-21-19-6-5-17-14-18(35-25(32)10-9-24(30)31)11-12-27(17,2)22(19)15-23(29)28(20,21)3/h16-22H,5-15H2,1-4H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,34,35,7,19,18,9,10,30,29,23,22,3,25,15,2,20,24,17,8,11,16,13,31,27,4,21,12,14,32,33,28,5,6,26/E:(30,31)/rA:35cCCCCOOCCCCCCCOCCCCCCCCCCCOCOCCCOOCC/rB:s1;s2;s3;d4;s4;s6;s2;s8;s9;s10;s8s11;s12;d13;s13;s15;s11s16;s17;s18;s19;s16s20;s21;s22;s23;s20s24;s24;s26;d27;s27;s29;s30;d31;s31;s21;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H42O7 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 9 |
ZAP Information [?]
Total: | 12.499 |
Area: | 713.342 |
Solvation: | -5.33458 |
Coulombic: | -69.6208 |
Bond Count [?]
All: | 38 |
Single: | 34 |
Double: | 4 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 490.629 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.01 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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