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Chemical ID: 5156689
Chemical ID:
5156689
Name [?]:
methyl [6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]aminoformate
SMILES [?]:
CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)NC(=O)OC)O
InChi [?]:
InChI=1/C29H31NO12/c1-11-23(32)15(30-28(37)40-4)8-18(41-11)42-17-10-29(38,12(2)31)9-14-20(17)27(36)22-21(25(14)34)24(33)13-6-5-7-16(39-3)19(13)26(22)35/h5-7,11,15,17-18,23,32,34,36,38H,8-10H2,1-4H3,(H,30,37)
InChi Info:
AuxInfo=1/1/N:1,35,31,41,24,23,25,5,12,10,2,33,22,13,4,26,9,6,27,14,17,16,3,20,18,28,15,38,11,37,34,42,21,19,29,32,39,36,30,40,7,8/rA:42cCCCCCCOOCCCCCCCCCCOCOCCCCCCCOOCOCOCONCOOCO/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;s10;s11;s12;s9s13;d14;s15;d16;d13s17;s18;s17;d20;s20;s22;d23;s24;d25;d22s26;s16s27;d28;s26;s30;s15;s11;d33;s33;s11;s4;s37;d38;s38;s40;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H31NO12 |
All Atoms: | 42 |
Heavy Atoms: | 42 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | 7.04788 |
Area: | 763.106 |
Solvation: | -12.0298 |
Coulombic: | -141.309 |
Bond Count [?]
All: | 46 |
Single: | 36 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 585.556 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 13 |
XLogP: | 0.59 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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