4-[3A,5A,9,10-Tetrahydroxy-9A-(hydroxymethyl)-11A-methyl-7-[(3,4,5-trihydroxy-6-methyloxan-2-YL)oxy]-hexadecahydro-1H-cyclopenta[A]phenanthren-1-YL]-2,5-dihydrofuran-2-one
PubChem CID: 6610339
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| Compound Synonyms | KBioGR_000332, KBioSS_000332, BCBcMAP01_000221, KBio2_000332, KBio2_002900, KBio2_005468, KBio3_000663, KBio3_000664, Bio2_000336, Bio2_000816, HMS1362B13, AKOS001581281, AKOS021609023, IDI1_002091, 4-[3A,5A,9,10-TETRAHYDROXY-9A-(HYDROXYMETHYL)-11A-METHYL-7-[(3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXY]-HEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-1-YL]-2,5-DIHYDROFURAN-2-ONE |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Is Pains | False |
| Molecular Formula | C29H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPMXVESGRSUGHW-YGMDXYNPSA-N |
| Fcsp3 | 0.896551724137931 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 4-[3A,5A,9,10-Tetrahydroxy-9A-(hydroxymethyl)-11A-methyl-7-[(3,4,5-trihydroxy-6-methyloxan-2-YL)oxy]-hexadecahydro-1H-cyclopenta[A]phenanthren-1-YL]-2,5-dihydrofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.283 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 584.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.129885800000004 |
| Inchi | InChI=1S/C29H44O12/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/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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strophanthus Divaricatus (Plant) Rel Props:Source_db:cmaup_ingredients