(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6,13,17-trihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
PubChem CID: 122187143
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| Compound Synonyms | CHEMBL3608825 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6,13,17-trihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C30H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZMZGHUYONJEBL-PTXOXHDJSA-N |
| Fcsp3 | 0.9666666666666668 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6,13,17-trihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.073689600000002 |
| Inchi | InChI=1S/C30H48O6/c1-24(2)16-8-9-17-27(6)23(34)21(33)22(26(5)12-11-20(36-26)25(3,4)35)28(27,7)19(32)14-30(17)15-29(16,30)13-10-18(24)31/h16-20,22-23,31-32,34-35H,8-15H2,1-7H3/t16-,17-,18-,19-,20+,22+,23-,26-,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2([C@H](C[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O)O)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients