Chemical : (1beta,3beta,25R)-3-Hydroxyspirost-5-en-1-yl 2-O-(3-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)-6-deoxy-beta-D-galactopyranoside
Casrn : 11054-24-3 |
MolName : (1beta,3beta,25R)-3-Hydroxyspirost-5-en-1-yl 2-O-(3-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)-6-deoxy-beta-D-galactopyranoside |
MolecularFormula : C41H64O13 |
Smiles : C[C@@H]([C@@H]([C@H](C1)O2)[C@@](C)(CC3)[C@@H]1[C@H]1[C@H]3[C@@](C)([C@@H](C[C@@H](C3)O)O[C@@H]([C@@H]([C@H]4O)O[C@@H]([C@@H]([C@@H]5OC(C)=O)O)O[C@@H](C)[C@@H]5O)O[C@H](C)[C@@H]4O)C3=CC1)[C@@]21OC[C@H](C)CC1 |
InChI : InChI=1S/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-38-36(33(46)31(44)20(3)50-38)53-37-34(47)35(51-22(5)42)32(45)21(4)49-37/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18-,19-,20-,21+,24-,25 |
InChIK : KSIVGTKSVYIZEB-QOEGSSICSA-N |
CanonicalSyTyLFy : 4806a3ee76b81e53 |
TotalMolweight : 764.946 |
Molweight : 764.946 |
MonoisotopicMass : 764.434695 |
CLogP : 2.6931 |
CLogS : -6.004 |
H Acceptors : 13 |
H Donors : 5 |
TotalSurfaceArea : 528.1 |
Relative PSA : 0.28127 |
PolarSurfaceArea : 182.83 |
Druglikeness : 1.17 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.42593 |
Molecula Flexibility : 0.21768 |
Molecular Complexity : 1.077 |
Fragments : 1 |
Non HAtoms : 54 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
StereoCenters : 22 |
Rotatable Bond : 6 |
Rings Closures : 8 |
Small Rings : 8 |
Sp3Atoms : 50 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
2 Click to Load Molecule - (1beta,3beta,25R)-3-Hydroxyspirost-5-en-1-yl 2-O-(3-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)-6-deoxy-beta-D-galactopyranoside
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