[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6S)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
PubChem CID: 44566383
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| Compound Synonyms | CHEMBL443074 |
|---|---|
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 81.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6S)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C62H102O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXWBEGHWPDQOGW-XDGZKIHGSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -5.1 |
| Rotatable Bond Count | 23.0 |
| Logd | 3.72 |
| Compound Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6S)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1150.7 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1150.7 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1151.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.214269799999995 |
| Inchi | InChI=1S/C62H102O19/c1-34(2)35(3)21-55(64)81-54-27-53-58(9)17-16-42(22-41(58)15-18-61(53,67)62(68)20-19-60(66,40(8)63)59(54,62)10)80-56-26-51(71-13)48(38(6)79-56)33-74-29-44-24-49(69-11)46(36(4)77-44)31-73-28-43-23-50(70-12)47(37(5)76-43)32-75-30-45-25-52(72-14)57(65)39(7)78-45/h15,21,34,36-39,42-54,56-57,65-68H,16-20,22-33H2,1-14H3/b35-21+/t36-,37+,38+,39-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52+,53+,54+,56-,57-,58-,59+,60+,61-,62+/m0/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)COC[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)COC[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)C)C)OC)COC[C@H]8C[C@H]([C@H]([C@@H](O8)C)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients