General Information of the Compound
| Compound ID |
CP0444616
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| Compound Name |
(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-1-[(Z)-N-methoxy-C-methylcarbonimidoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
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| Formula |
C34H54N2O5
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| Molecular Weight |
570.815
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| Canonical SMILES |
CO\N=C(\C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)NC6CC6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
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| InChI |
InChI=1S/C34H54N2O5/c1-20(36-40-7)22-12-17-34(28(37)38)19-18-32(5)23(27(22)34)10-11-25-31(4)15-14-26(41-29(39)35-21-8-9-21)30(2,3)24(31)13-16-33(25,32)6/h21-27H,8-19H2,1-7H3,(H,35,39)(H,37,38)/b36-20-/t22-,23+,24-,25+,26+,27+,31-,32+,33+,34-/m0/s1
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| InChIKey |
AWMCLSULGNEWRY-NGYANIIHSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound