(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-(hydroxymethyl)-5-methoxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID: 118723458
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| Compound Synonyms | CHEMBL3359355 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-(hydroxymethyl)-5-methoxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C32H56O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRHMKHNCVMMQCQ-YGBPDJJZSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.487 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.259 |
| Compound Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-(hydroxymethyl)-5-methoxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.423 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 488.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.681641400000002 |
| Inchi | InChI=1S/C32H56O3/c1-21(2)32(20-33,35-8)16-11-22(3)23-12-14-29(7)25-10-9-24-27(4,5)26(34)13-15-30(24)19-31(25,30)18-17-28(23,29)6/h21-26,33-34H,9-20H2,1-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+,32?/m1/s1 |
| Smiles | C[C@H](CCC(CO)(C(C)C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients