General Information of the Compound
| Compound ID |
CP0472853
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[cyclopropyl-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C47H70N2O4S
|
||||||||||||||||||
| Molecular Weight |
759.154
|
||||||||||||||||||
| Canonical SMILES |
CC(=C)[C@@H]1CC[C@]2(CN(CCCN3CCS(=O)(=O)CC3)C3CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C47H70N2O4S/c1-32(2)36-17-22-47(31-49(35-13-14-35)26-8-25-48-27-29-54(52,53)30-28-48)24-23-45(6)38(41(36)47)15-16-40-44(5)20-18-37(33-9-11-34(12-10-33)42(50)51)43(3,4)39(44)19-21-46(40,45)7/h9-12,18,35-36,38-41H,1,8,13-17,19-31H2,2-7H3,(H,50,51)/t36-,38+,39-,40+,41+,44-,45+,46+,47+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LDYCEGQSVCVTHS-IDGVJNQSSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound