C24H40O4 | Cheminformatics
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(4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Formula:C24H40O4 Mutagenic:high Tumorigenic:none Reproductive Effective:high (4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is a drug-like molecule.
MolName(4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
MolecularFormulaC24H40O4
SmilesC[C@H](CCC(O)=O)[C@H](CC[C@@H]1[C@H](CC2)[C@H](C3)[C@@](C)(CC4)[C@@H]2C[C@H]4O)[C@@]1(C)[C@@H]3O
InChIInChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19+,20-,21-,23+,24-/m1/s1
InChIKKXGVEGMKQFWNSR-BYFAAUEOSA-N
TotalMolweight392.578
Molweight392.578
MonoisotopicMass392.29266
CLogP4.0315
CLogS-4.879
H Acceptors4
H Donors3
TotalSurfaceArea291.5
Relative PSA0.17955
PolarSurfaceArea77.76
Druglikeness0.23822
Mutagenichigh
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.53571
Fragments1
Non HAtoms28
NonCHAtoms4
Electronegative Atoms4
StereoCenters10
Rotatable Bond4
Rings Closures4
Small Rings4
Sp3Atoms26
AcidicOxygens1
StereoConthis enantiomer

Request More Details | (4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid


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