Chemical : (1S,4S,9beta,10S,23R)-9,10,14-Trimethyl-4,9-cyclo-9,10-secocholesta-5,24-diene-1,7,19,23-tetrol
Casrn : 1189131-51-8 |
MolName : (1S,4S,9beta,10S,23R)-9,10,14-Trimethyl-4,9-cyclo-9,10-secocholesta-5,24-diene-1,7,19,23-tetrol |
MolecularFormula : C30H50O4 |
Smiles : C[C@H](C[C@H](C=C(C)C)O)[C@@H](CC1)[C@@](C)(CC2)[C@]1(C)[C@H]1[C@]2(C)[C@H](CC[C@@H]([C@]2(C)CO)O)C2=C[C@@H]1O |
InChI : InChI=1S/C30H50O4/c1-18(2)14-20(32)15-19(3)21-10-11-30(7)26-24(33)16-23-22(8-9-25(34)28(23,5)17-31)27(26,4)12-13-29(21,30)6/h14,16,19-22,24-26,31-34H,8-13,15,17H2,1-7H3/t19-,20+,21+,22+,24+,25+,26-,27+,28-,29-,30+/m1/s1 |
InChIK : AVFNYXHRDYAHNF-NWMNMMTQSA-N |
CanonicalSyTyLFy : ac4fa7afc1f67858 |
TotalMolweight : 474.723 |
Molweight : 474.723 |
MonoisotopicMass : 474.37091 |
CLogP : 5.4501 |
CLogS : -5.184 |
H Acceptors : 4 |
H Donors : 4 |
TotalSurfaceArea : 359.36 |
Relative PSA : 0.14581 |
PolarSurfaceArea : 80.92 |
Druglikeness : -4.6245 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47059 |
Molecula Flexibility : 0.28409 |
Molecular Complexity : 0.99243 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 11 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 30 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
2 Click to Load Molecule - (1S,4S,9beta,10S,23R)-9,10,14-Trimethyl-4,9-cyclo-9,10-secocholesta-5,24-diene-1,7,19,23-tetrol
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