(1S,2S,5S,9R,11R,12S,13R)-6,11-dihydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one
PubChem CID: 101306734
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC24CCCC2CCC34)C1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O=CC=C[C@]C=C6)CC[C@@H][C@@H]6[C@H]O)C[C@@][C@H]6CC[C@@H]5COC8))C)O))))))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC24COCC2CCC34)C1 |
| Classyfire Subclass | Oxosteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,5S,9R,11R,12S,13R)-6,11-dihydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H28O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=C1)CCC1C2CCC23COCC2CCC13 |
| Inchi Key | XVJVYYOTHOAHCB-ROOATRLVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 11α-,20-dihydroxy-18,20-epoxypregna-1,4-dien-3-one (holadysone), holadysone |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)C=CC1, CO, COC(C)(C)O |
| Compound Name | (1S,2S,5S,9R,11R,12S,13R)-6,11-dihydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H28O4/c1-19-8-7-13(22)9-12(19)3-4-14-15-5-6-17-20(2,24)25-11-21(15,17)10-16(23)18(14)19/h7-9,14-18,23-24H,3-6,10-11H2,1-2H3/t14-,15-,16+,17+,18+,19-,20?,21+/m0/s1 |
| Smiles | C[C@]12C=CC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H](C[C@@]45[C@H]3CC[C@@H]4C(OC5)(C)O)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 Holarrhena Pubescens (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042053