[(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-phenylprop-2-enoate
PubChem CID: 44566382
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| Compound Synonyms | CHEMBL499954 |
|---|---|
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 83.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2210.0 |
| 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-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C64H98O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTCNHSATCOFYEW-AALPCHIBSA-N |
| Fcsp3 | 0.8125 |
| Logs | -5.228 |
| Rotatable Bond Count | 23.0 |
| Logd | 3.771 |
| 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-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1170.67 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1170.67 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1171.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.309801775903614 |
| Inchi | InChI=1S/C64H98O19/c1-37-48(34-75-31-45-26-52(72-9)49(38(2)78-45)35-77-33-47-28-54(74-11)59(67)40(4)80-47)51(71-8)27-46(79-37)32-76-36-50-39(3)81-58(29-53(50)73-10)82-44-20-21-60(6)43(25-44)19-22-63(69)55(60)30-56(83-57(66)18-17-42-15-13-12-14-16-42)61(7)62(68,41(5)65)23-24-64(61,63)70/h12-19,37-40,44-56,58-59,67-70H,20-36H2,1-11H3/b18-17+/t37-,38+,39+,40-,44-,45+,46+,47+,48+,49+,50+,51-,52-,53-,54+,55+,56+,58-,59-,60-,61+,62+,63-,64+/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/C8=CC=CC=C8)C)C)C)OC)COC[C@H]9C[C@H]([C@H]([C@@H](O9)C)O)OC |
| 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