(2S,3R,5R,8R,9S,10R,13R,14R,17R)-2,3,14-trihydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID: 101297732
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCC3CCC2C2CCCCC12 |
| Np Classifier Class | Cholestane steroids, Ecdysteroids |
| Deep Smiles | CCCC[C@H][C@H][C@H]CC[C@@][C@]5C)CC[C@H][C@H]6CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))C))O))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCCC3CCC2C2CCCCC12 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,5R,8R,9S,10R,13R,14R,17R)-2,3,14-trihydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H46O5 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCCC3CCC2C2CCCCC12 |
| Inchi Key | ZQJLJTBAWSHGIA-XHCKOWILSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cheilanthone b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | (2S,3R,5R,8R,9S,10R,13R,14R,17R)-2,3,14-trihydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one |
| Exact Mass | 450.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 450.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H46O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h15-21,23-24,28,30-32H,6-14H2,1-5H3/t16-,17+,18-,19+,20-,21+,23+,24-,25+,26+,27+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]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)O)[C@@H](CCC(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Cheilanthes Swartzii (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Cheilosoria Tenuifolia (Plant) Rel Props:Reference:ISBN:9788185042084