3-O-Methylmalonylepiocotillol Ii
PubChem CID: 16215550
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-O-methylmalonylepiocotillol II, 3-O-((3R,5R,8R,9R,10R,13R,14R,17S)-17-((2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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) 1-O-methyl propanedioate, 3-O-[(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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] 1-O-methyl propanedioate, CHEMBL388788 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-O-[(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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] 1-O-methyl propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C34H56O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCEVRGUYZFNGJD-WUPCDRHTSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -5.382 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.236 |
| Compound Name | 3-O-Methylmalonylepiocotillol Ii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 560.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.794259200000001 |
| Inchi | InChI=1S/C34H56O6/c1-29(2)23-13-18-33(7)24(31(23,5)16-14-25(29)39-28(36)20-27(35)38-9)11-10-21-22(12-17-32(21,33)6)34(8)19-15-26(40-34)30(3,4)37/h21-26,37H,10-20H2,1-9H3/t21-,22+,23+,24-,25-,26-,31+,32-,33-,34+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)CC(=O)OC)C)C)[C@@]5(CC[C@@H](O5)C(C)(C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Alnoides (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Betula Bhojpattra (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Betula Davurica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Betula Ermanii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Betula Exilis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Betula Mandshurica (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Betula Maximowicziana (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Betula Papyrifera (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Betula Pubescens (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Betula Utilis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Euphrasia Platyphylla (Plant) Rel Props:Reference: