Tubocapsenolide D
PubChem CID: 44423086
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| Compound Synonyms | TUBOCAPSENOLIDE D, (4S,5S,6S,8S,9S,10R,13S,14S,17S)-4,5,6,17-tetrahydroxy-17-((1R)-1-((2R)-6-hydroxy-4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)ethyl)-10,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta(a)phenanthren-1-one, (4S,5S,6S,8S,9S,10R,13S,14S,17S)-4,5,6,17-tetrahydroxy-17-[(1R)-1-[(2R)-6-hydroxy-4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-10,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-one, CHEMBL389431 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 974.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (4S,5S,6S,8S,9S,10R,13S,14S,17S)-4,5,6,17-tetrahydroxy-17-[(1R)-1-[(2R)-6-hydroxy-4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-10,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C28H42O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KOTKJJXIFZHEFY-BGUSBHMKSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -3.491 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.35 |
| Compound Name | Tubocapsenolide D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3799494000000005 |
| Inchi | InChI=1S/C28H42O7/c1-14-12-20(35-24(32)15(14)2)16(3)27(33)11-9-18-17-13-23(31)28(34)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-24,30-34H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23+,24?,25+,26+,27+,28-/m1/s1 |
| Smiles | CC1=C(C(O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)O)C)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tubocapsicum Anomalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all