3beta-Hydroxy-1,11-dioxo-ergosta-8,24(28)-diene-4alpha-carboxylic acid
PubChem CID: 9982179
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| Compound Synonyms | 3beta-hydroxy-1,11-dioxo-ergosta-8,24(28)-diene-4alpha-carboxylic acid, (3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,11-dioxo-3,4,5,6,7,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthrene-4-carboxylic acid, (2S,5S,6S,7S,11R,14R,15R)-5-Hydroxy-2,15-dimethyl-14-((2R)-6-methyl-5-methylideneheptan-2-yl)-3,17-dioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-ene-6-carboxylate, (2S,5S,6S,7S,11R,14R,15R)-5-Hydroxy-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-ene-6-carboxylate, (3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-((2R)-6-methyl-5-methylideneheptan-2-yl)-1,11-dioxo-3,4,5,6,7,12,14,15,16,17-decahydro-2H-cyclopenta(a)phenanthrene-4-carboxylic acid, CHEBI:201764, 3b-Hydroxy-1,11-dioxo-ergosta-8,24(28)-diene-4a-carboxylate, 3b-Hydroxy-1,11-dioxo-ergosta-8,24(28)-diene-4a-carboxylic acid, 3beta-Hydroxy-1,11-dioxo-ergosta-8,24(28)-diene-4alpha-carboxylate |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 944.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,11-dioxo-3,4,5,6,7,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthrene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C29H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCQNBADNXHETRN-IIDSXYMRSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -4.336 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.393 |
| Compound Name | 3beta-Hydroxy-1,11-dioxo-ergosta-8,24(28)-diene-4alpha-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.883730000000002 |
| Inchi | InChI=1S/C29H42O5/c1-15(2)16(3)7-8-17(4)19-11-12-20-18-9-10-21-25(27(33)34)22(30)13-24(32)29(21,6)26(18)23(31)14-28(19,20)5/h15,17,19-22,25,30H,3,7-14H2,1-2,4-6H3,(H,33,34)/t17-,19-,20+,21+,22+,25+,28-,29-/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(C(=O)C[C@@H]([C@H]4C(=O)O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pseudostellaria Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhododendron Collettianum (Plant) Rel Props:Source_db:cmaup_ingredients