(1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
PubChem CID: 442086
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| Compound Synonyms | Simplexin, (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one, C09185, dihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-nonyl-[?]one, DTXSID90930781, Q27104990, 5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-nonyl-10a-(prop-1-en-2-yl)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-2H,6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C30H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAQJQYMDHBSCKO-ARLDKPGKSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.304 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 532.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 532.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.323878800000003 |
| Inchi | InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28?,29-,30+/m1/s1 |
| Smiles | CCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients