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Chemical ID: 4909613
Chemical ID:
4909613
Name [?]:
2-(7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl)cyclopentane-1-carboxylic acid
SMILES [?]:
CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)O)C)C
InChi [?]:
InChI=1/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,35,21,34,10,11,25,9,24,26,12,3,20,5,17,31,2,4,19,6,8,23,27,18,13,15,7,28,32,22,16,33,29,30,14/E:(33,34)/rA:35cCCCCCCCCCCCCCOCOCCCCCOCCCCCCOOCNOCC/rB:s1;s2;s3;s4;s5;s6;s7;w8;s9;w10;s11;s12;s13;s14;d15;s15;s17;s18;s2s19;s19;s18;s13;s23;s24;s25;s23s26;s27;d28;s28;s8;t31;s7;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H43NO6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 9 |
ZAP Information [?]
Total: | 12.1979 |
Area: | 678.375 |
Solvation: | -4.7615 |
Coulombic: | -84.8493 |
Bond Count [?]
All: | 36 |
Single: | 31 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 489.644 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 5.07 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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