(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-Dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID: 10983436
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| Compound Synonyms | Dolichosterone, (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-Dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one, CHEBI:172693, DTXSID301317362 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C28H46O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYPKCRFYMBXYBU-NJSRRFNUSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -4.166 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.693 |
| Compound Name | (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-Dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 462.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.257660200000002 |
| Inchi | InChI=1S/C28H46O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14,16-21,23-26,30-33H,3,7-13H2,1-2,4-6H3/t16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H](C(=C)C(C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codiaeum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Croton Cajucara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Garcinia Lancilimba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pilocarpus Goudotianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pinus Elliottii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Samanea Saman (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all