3-[(11R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 16760601
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Deep Smiles | OCCCO)CCCC6O)CCCC%10CO)CCC6O)CCC5C=CC=O)OC5)))))))))C))))))))))OCOCC)CCC6O))O))O.O.O.O.O.O.O.O.O |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(11R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, octahydrate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H60O20 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Inchi Key | TYBARJRCFHUHSN-QRFXVAJKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | strophanthin,g- |
| Esol Class | Very soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC(C)OC, O |
| Compound Name | 3-[(11R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, octahydrate |
| Exact Mass | 728.368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.368 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 728.8 |
| Gi Absorption | False |
| Covalent Unit Count | 9.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C29H44O12.8H2O/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31, , , , , , , , /h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3, 8*1H2/t13?,15?,16?,17?,18-,19?,21?,22?,23?,24?,25?,26?,27?,28?,29?, , , , , , , , /m1......../s1 |
| Smiles | CC1C(C(C(C(O1)OC2CC(C3(C4[C@@H](CC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O)O.O.O.O.O.O.O.O.O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Strophanthus Kombe (Plant) Rel Props:Reference:ISBN:9788185042084