[(3S,5S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate
PubChem CID: 102153487
Connections displayed (default: 10).
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| Topological Polar Surface Area | 200.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(3S,5S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C40H64O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRTKFBLBHAJOMO-LHCIRHGWSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.026 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.498 |
| Compound Name | [(3S,5S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.43 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.43 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 768.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.898715600000002 |
| Inchi | InChI=1S/C40H64O14/c1-10-19(2)35(45)53-32-33-37(6)14-12-24(17-23(37)11-15-39(33,46)40(47)16-13-25(20(3)41)38(40,7)34(32)44)52-27-18-26(48-8)30(22(5)50-27)54-36-29(43)31(49-9)28(42)21(4)51-36/h10,21-34,36,42-44,46-47H,11-18H2,1-9H3/b19-10+/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30-,31-,32+,33-,34-,36+,37+,38+,39+,40-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@]2([C@]4(CC[C@@H]([C@]4([C@@H]1O)C)C(=O)C)O)O)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)C)O)OC)O)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients