[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 163189807
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C39H58O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSLRNMMCDIMEBR-ARRMRIFMSA-N |
| Fcsp3 | 0.717948717948718 |
| Logs | -4.81 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.3 |
| Compound Name | [(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 622.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.19156606666667 |
| Inchi | InChI=1S/C39H58O6/c1-24(2)28(40)16-22-39(8,44)27-15-20-37(6)26(27)11-13-32-36(5)19-18-33(35(3,4)31(36)17-21-38(32,37)7)45-34(43)14-10-25-9-12-29(41)30(42)23-25/h9-10,12,14,23,26-28,31-33,40-42,44H,1,11,13,15-22H2,2-8H3/b14-10+/t26-,27+,28+,31+,32-,33+,36+,37-,38-,39+/m1/s1 |
| Smiles | CC(=C)[C@H](CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C)C)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Bavarica (Plant) Rel Props:Source_db:cmaup_ingredients