Ceramicine E
PubChem CID: 51041019
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| Compound Synonyms | Ceramicine E, ((1S,2R,4S,6R,7R,8S,9R,10S,11R,15R,16S)-15-(furan-3-yl)-10-hydroxy-2,11,16-trimethyl-3-oxospiro(5-oxapentacyclo(9.7.0.02,8.04,6.012,16)octadec-12-ene-7,2'-oxirane)-9-yl) acetate, [(1S,2R,4S,6R,7R,8S,9R,10S,11R,15R,16S)-15-(furan-3-yl)-10-hydroxy-2,11,16-trimethyl-3-oxospiro[5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12-ene-7,2'-oxirane]-9-yl] acetate, CHEMBL2335023 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2R,4S,6R,7R,8S,9R,10S,11R,15R,16S)-15-(furan-3-yl)-10-hydroxy-2,11,16-trimethyl-3-oxospiro[5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-12-ene-7,2'-oxirane]-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C27H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PMTSZEDSTPUOTP-QWWQISINSA-N |
| Fcsp3 | 0.7037037037037037 |
| Logs | -4.39 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.375 |
| Compound Name | Ceramicine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.136308729411765 |
| Inchi | InChI=1S/C27H32O7/c1-13(28)33-18-20-26(4,22(30)19-23(34-19)27(20)12-32-27)17-7-9-24(2)15(14-8-10-31-11-14)5-6-16(24)25(17,3)21(18)29/h6,8,10-11,15,17-21,23,29H,5,7,9,12H2,1-4H3/t15-,17-,18+,19+,20+,21+,23+,24-,25-,26+,27-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@@]([C@H]3CC[C@]4([C@@H](CC=C4[C@@]3([C@@H]1O)C)C5=COC=C5)C)(C(=O)[C@@H]6[C@H]([C@]27CO7)O6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients