Chlorahololide C
PubChem CID: 127045345
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| Compound Synonyms | Chlorahololide C, 1007859-25-7, methyl (2Z)-2-[(2S,7R,8S,10S,12R,13S,14S,16S,17S,19R,20S,21R)-7-acetyloxy-16,21-dihydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-23-ylidene]propanoate, CHEMBL3809348, AKOS040761487, DA-51843, F92729 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (2Z)-2-[(2S,7R,8S,10S,12R,13S,14S,16S,17S,19R,20S,21R)-7-acetyloxy-16,21-dihydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-23-ylidene]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C33H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUWHPWXSVUDXDS-XMJAEXKHSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -5.117 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.759 |
| Compound Name | Chlorahololide C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 576.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6236804000000014 |
| Inchi | InChI=1S/C33H36O9/c1-11-15-8-16(15)30(5)19-10-32(39)18-9-17(18)31(6)26(32)23(20(24(35)27(31)36)12(2)28(37)40-7)33(19)22(13(3)29(38)42-33)25(21(11)30)41-14(4)34/h15-19,21,25,27,36,39H,1,8-10H2,2-7H3/b20-12-/t15-,16-,17-,18+,19+,21-,25-,27+,30-,31+,32+,33-/m1/s1 |
| Smiles | CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2(C\6=C7[C@]([C@@H]8C[C@@H]8[C@]7(C5)O)([C@H](C(=O)/C6=C(/C)\C(=O)OC)O)C)OC1=O)C)OC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients