(2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-16-acetyloxy-3,6,7-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
PubChem CID: 155925976
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-16-acetyloxy-3,6,7-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C31H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXLOOBQIYRMRDB-XRNAGEJKSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -3.831 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.505 |
| Compound Name | (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-16-acetyloxy-3,6,7-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 532.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.607051600000001 |
| Inchi | InChI=1S/C31H48O7/c1-16(2)9-8-10-19(28(36)37)24-20-11-12-23-29(5)14-13-21(33)17(3)25(29)26(34)27(35)31(23,7)30(20,6)15-22(24)38-18(4)32/h9,17,20-23,25-27,33-35H,8,10-15H2,1-7H3,(H,36,37)/b24-19-/t17-,20+,21-,22+,23+,25-,26-,27+,29-,30+,31-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](CC[C@]2([C@H]1[C@H]([C@@H]([C@]3([C@H]2CC[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)C)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maytenus Mossambicensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pinellia Pedatisecta (Plant) Rel Props:Source_db:cmaup_ingredients