5-Stigmastene-3-beta,7-alpha-diol dibenzoate
PubChem CID: 3044055
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| Compound Synonyms | 56698-81-8, 5-Stigmastene-3-beta,7-alpha-diol dibenzoate, Stigmast-5-ene-3-beta,7-alpha-diol, dibenzoate, DTXSID90972141, Stigmast-5-ene-3,7-diyl dibenzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2C(C1)CC(CC(C)C1CCCCC1)C1C3CCCC3CCC21)C1CCCCC1 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@@H]C=C[C@]6C)CC[C@@H]C6)OC=O)cccccc6))))))))))))))OC=O)cccccc6))))))))))))))))))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(OC1CCC2C(C1)CC(OC(O)C1CCCCC1)C1C3CCCC3CCC21)C1CCCCC1 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,7S,8S,9S,10R,13R,14S,17R)-7-benzoyloxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H58O4 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2C(=CC(OC(=O)c3ccccc3)C3C4CCCC4CCC23)C1)c1ccccc1 |
| Inchi Key | FDIZXNOBYCOWMJ-VLUMIAMYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | 5-stigmastene-3-beta-7-alpha-diol |
| Esol Class | Insoluble |
| Functional Groups | CC(C)=CC, cC(=O)OC |
| Compound Name | 5-Stigmastene-3-beta,7-alpha-diol dibenzoate |
| Exact Mass | 638.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.434 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 638.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H58O4/c1-7-30(28(2)3)19-18-29(4)35-20-21-36-39-37(23-25-43(35,36)6)42(5)24-22-34(46-40(44)31-14-10-8-11-15-31)26-33(42)27-38(39)47-41(45)32-16-12-9-13-17-32/h8-17,27-30,34-39H,7,18-26H2,1-6H3/t29-,30-,34+,35-,36+,37+,38-,39+,42+,43-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)OC(=O)C6=CC=CC=C6)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279