Compound MUL
Identifiers
- Canonical SMILES:
CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]23CC[C@@H](C)[C@]1(C)[C@@H]2C(=O)CC3
- IUPAC name:
(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate
- InChi:
InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1
- InChiKey:
UURAUHCOJAIIRQ-QGLSALSOSA-N
Chemistry rules
Lipinski's RO5 | Veber | Pfizer's 3/75 |
---|---|---|
External links
![]() 656958 |
![]() CHEMBL1234521 |
DB11468 |
RNA-SM complexes
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 493.32 g/mol | |||
HBA | 6 | |||
HBD | 1 | |||
HBA + HBD | ||||
AlogP | 4.97 | |||
TPSA | 66.84 | |||
RB | 9 |