Rubriflorin C
PubChem CID: 16736658
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | rubriflorin C, ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate, ethyl 2-((1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo(12.10.1.11,8.03,7.014,23.016,20.011,26)hexacosa-16(20),22-dien-17-yl)acetate, Ethyl 2-((1S,3R,4S,7R,8S,9S,11S,14S,17S,26S)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo(12.10.1.1,.0,.0,.0,.0,)hexacosa-16(20),22-dien-17-yl)acetic acid, Ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17S,26S)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1,.0,.0,.0,.0,]hexacosa-16(20),22-dien-17-yl]acetic acid, CHEMBL387967, 943515-63-7 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C31H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGRMPILGZOCJFL-KWPZRPCSSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -4.724 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.443 |
| Compound Name | Rubriflorin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6306378000000015 |
| Inchi | InChI=1S/C31H36O10/c1-7-37-19(33)11-18-15-12-30-9-8-29(6)24-20(13(2)25(29)34)23-22(14(3)27(36)38-23)40-31(24,41-30)26(35)16(30)10-17(32)21(15)28(4,5)39-18/h10,13-14,18,20,22-24H,7-9,11-12H2,1-6H3/t13-,14-,18+,20+,22+,23+,24-,29-,30-,31-/m0/s1 |
| Smiles | CCOC(=O)C[C@@H]1C2=C(C(=O)C=C3C(=O)[C@]45[C@H]6[C@H]([C@@H](C(=O)[C@]6(CC[C@@]3(C2)O4)C)C)[C@@H]7[C@H](O5)[C@@H](C(=O)O7)C)C(O1)(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients