(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(E,2S)-2,4,7-trihydroxy-6-methylhept-5-en-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID: 45267092
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| Compound Synonyms | CHEMBL564326 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(E,2S)-2,4,7-trihydroxy-6-methylhept-5-en-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C30H46O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTNVTCVBBIOOBO-OUTGJZKMSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(E,2S)-2,4,7-trihydroxy-6-methylhept-5-en-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.324 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 518.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 518.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.067784200000001 |
| Inchi | InChI=1S/C30H46O7/c1-16(15-31)10-17(32)12-29(6,37)24-21(34)13-27(4)22-9-8-18-19(11-20(33)25(36)26(18,2)3)30(22,7)23(35)14-28(24,27)5/h8,10,17,19-22,24,31-34,37H,9,11-15H2,1-7H3/b16-10+/t17?,19-,20+,21-,22+,24+,27+,28-,29+,30+/m1/s1 |
| Smiles | C/C(=C\C(C[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O)O)/CO |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:cmaup_ingredients