[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,14R)-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,15-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] acetate
PubChem CID: 100936566
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| Topological Polar Surface Area | 73.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,14R)-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,15-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C32H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARRUGSBFWQZLTR-QBRJBUCOSA-N |
| Fcsp3 | 0.78125 |
| Logs | -5.437 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.987 |
| Compound Name | [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,14R)-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,15-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 510.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.031333000000003 |
| Inchi | InChI=1S/C32H46O5/c1-18(16-22(36-19(2)33)27-29(5,6)37-27)26-20-10-11-24-30(7)14-13-25(35)28(3,4)23(30)12-15-31(24,8)32(20,9)17-21(26)34/h10-11,18,22-24,27H,12-17H2,1-9H3/t18-,22+,23+,24+,27-,30+,31+,32+/m1/s1 |
| Smiles | C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C=C[C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2=O)C)C)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients