CID 6708764
PubChem CID: 6708764
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| Compound Synonyms | Spectrum_000719, SpecPlus_000753, Spectrum2_000433, Spectrum3_000137, Spectrum4_001414, Spectrum5_000208, BSPBio_001814, KBioGR_001828, KBioSS_001199, SPECTRUM100698, DivK1c_006849, SPBio_000446, KBio1_001793, KBio2_001199, KBio2_003767, KBio2_006335, KBio3_000994, CCG-38687, SDCCGMLS-0066393.P001, NCGC00178984-01, SR-05000002747, SR-05000002747-1, BRD-A71459254-001-01-0 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,5S,10S,13R,14S)-5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C30H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQCGNURMLWFQJR-LZLVDNNYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.225 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.934 |
| Compound Name | CID 6708764 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 548.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3149726000000026 |
| Inchi | InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17?,19-,20?,21?,22?,23?,25?,26?,27+,28-,29-,30-/m0/s1 |
| Smiles | CC1C(C(CC(O1)O[C@H]2CC[C@@]3(C4CC[C@@]5(C(CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients