General Information of the Compound
| Compound ID |
CP0012887
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| Compound Name |
N-[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]-11-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[11-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-11-oxoundecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]undecanamide
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| Formula |
C92H138N8O20
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| Molecular Weight |
1676.152
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| Canonical SMILES |
O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C3CN6CC[C@]4([C@@H]6C[C@H]53)c2c1)NCCCCCCCCCCC(=O)Nc1ccc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C3CN6CC[C@]4([C@@H]6C[C@H]53)c2c1
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| InChI |
InChI=1S/C92H138N8O20/c101-81(93-29-15-11-7-3-1-5-9-13-17-83(103)95-69-19-21-75-73(59-69)91-27-31-97-65-67-23-35-119-77-63-85(105)99(75)89(91)87(77)71(67)61-79(91)97)25-33-107-37-39-109-41-43-111-45-47-113-49-51-115-53-55-117-57-58-118-56-54-116-52-50-114-48-46-112-44-42-110-40-38-108-34-26-82(102)94-30-16-12-8-4-2-6-10-14-18-84(104)96-70-20-22-76-74(60-70)92-28-32-98-66-68-24-36-120-78-64-86(106)100(76)90(92)88(78)72(68)62-80(92)98/h19-24,59-60,71-72,77-80,87-90H,1-18,25-58,61-66H2,(H,93,101)(H,94,102)(H,95,103)(H,96,104)/t71-,72-,77-,78-,79-,80-,87-,88-,89-,90-,91+,92+/m0/s1
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| InChIKey |
KBMXWRQHIYJAPJ-SBTVUUJFSA-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