[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate
PubChem CID: 145948614
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| Compound Synonyms | CHEMBL4299299 |
|---|---|
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 83.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C63H96O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPBURZQLNNKTCY-KNHFCMOMSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -5.615 |
| Rotatable Bond Count | 21.0 |
| Logd | 3.684 |
| Compound Name | [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1172.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1172.65 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1173.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.537628175903615 |
| Inchi | InChI=1S/C63H96O20/c1-14-34(2)58(66)78-39(7)61(67)26-27-63(69)60(61,9)48(80-49(64)21-20-40-18-16-15-17-19-40)33-47-59(8)24-23-42(28-41(59)22-25-62(47,63)68)79-50-30-44(71-11)55(36(4)75-50)82-52-32-46(73-13)57(38(6)77-52)83-53-31-45(72-12)56(37(5)76-53)81-51-29-43(70-10)54(65)35(3)74-51/h15-22,34-39,42-48,50-57,65,67-69H,14,23-33H2,1-13H3/b21-20+/t34-,35+,36+,37-,38+,39+,42+,43-,44-,45+,46+,47-,48-,50-,51+,52+,53+,54+,55+,56-,57-,59+,60-,61-,62+,63-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@@H](C)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O[C@@H]5C[C@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O)OC)OC)OC)OC)C)O)OC(=O)/C=C/C9=CC=CC=C9)C)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients