(1S,5S,8R)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID: 5316306
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC(C3CCC4C3CCC3C4CCC4CCCC(C)C43)C(C1)C2 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | COCCC=O)O[C@H]C[C@]6C)OC[C@H]6CCCC[C@]5C)CCCC6CC=C[C@]6C)C=O)C=CC6 |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2CC(O1)C(C1CCC3C1CCC1C3CCC3CCCC(O)C31)CO2 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 952.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,5S,8R)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H40O5 |
| Scaffold Graph Node Bond Level | O=C1CC2CC(O1)C(C1CCC3C4CC=C5CC=CC(=O)C5C4CCC13)CO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QSAFWOIVMCIKKR-BXDUPXNDSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.583 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.187 |
| Synonyms | datumetelin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CC=CC(C)=O, COC |
| Compound Name | (1S,5S,8R)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 468.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.533730800000002 |
| Inchi | InChI=1S/C29H40O5/c1-27-13-12-22-18(9-8-17-6-5-7-25(30)29(17,22)3)20(27)10-11-21(27)19-15-33-28(2)14-24(19)34-26(31)23(28)16-32-4/h5,7-8,18-24H,6,9-16H2,1-4H3/t18?,19-,20?,21?,22?,23?,24-,27-,28-,29-/m0/s1 |
| Smiles | C[C@]12CCC3C(C1CCC2[C@@H]4CO[C@]5(C[C@@H]4OC(=O)C5COC)C)CC=C6[C@@]3(C(=O)C=CC6)C |
| Nring | 6.0 |
| 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 Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all