methyl (E,4S)-4-[(3S,8R,9S,10R,13R,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
PubChem CID: 162914796
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (E,4S)-4-[(3S,8R,9S,10R,13R,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C27H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFXHAOMUEJFFNI-FGHSIIPISA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -5.725 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.846 |
| Compound Name | methyl (E,4S)-4-[(3S,8R,9S,10R,13R,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.0767006000000015 |
| Inchi | InChI=1S/C27H40O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h6-7,11,17,20-24H,8-10,12-16H2,1-5H3/b11-6+/t17-,20-,21+,22-,23+,24-,26-,27+/m0/s1 |
| Smiles | C[C@@H](/C=C/C(=O)OC)[C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients