(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
PubChem CID: 13943288
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| Compound Synonyms | Cycloastragenol, Astramembrangenin, 84605-18-5, (1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol, Cyclosieversigenin, Cyclogalagenine, Cyclogalagenin, Cyclogalegenin, Cyclogalegigenin, Cycloastragenol, Cyclogalagenin, Cyclogalegenin, Cyclogalegigenin, MFCD11618124, AKOS037643744, AC-33944, AS-35048 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C30H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WENNXORDXYGDTP-LTTAEMHKSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.849 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.754 |
| Compound Name | (1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.509895000000002 |
| Inchi | InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,26+,27-,28+,29-,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O)(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients