Withalongolide I
PubChem CID: 56926205
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| Compound Synonyms | withalongolide I, CHEBI:69113, 3-O-beta-D-glucopyranosyl-19,27-dihydroxy-1-oxo-witha-5,24-dienolide, (3beta,22R)-19,27-dihydroxy-1,26-dioxo-22,26-epoxyergosta-5,24-dien-3-yl beta-D-glucopyranoside, (2R)-5-(hydroxymethyl)-2-((1S)-1-((3R,8S,9S,10R,13S,14S,17R)-10-(hydroxymethyl)-13-methyl-1-oxo-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)ethyl)-4-methyl-2,3-dihydropyran-6-one, (2R)-5-(hydroxymethyl)-2-[(1S)-1-[(3R,8S,9S,10R,13S,14S,17R)-10-(hydroxymethyl)-13-methyl-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one, CHEMBL1934461, Q27137454, 3-O-b-D-Glucopyranosyl-19,27-dihydroxy-1-oxo-witha-5,24-dienolide |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R)-5-(hydroxymethyl)-2-[(1S)-1-[(3R,8S,9S,10R,13S,14S,17R)-10-(hydroxymethyl)-13-methyl-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C34H50O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRNFAKRMKREHJM-XYLPFXPVSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -3.411 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.261 |
| Compound Name | Withalongolide I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.335 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.674330600000003 |
| Inchi | InChI=1S/C34H50O11/c1-16-10-25(44-31(42)21(16)13-35)17(2)22-6-7-23-20-5-4-18-11-19(43-32-30(41)29(40)28(39)26(14-36)45-32)12-27(38)34(18,15-37)24(20)8-9-33(22,23)3/h4,17,19-20,22-26,28-30,32,35-37,39-41H,5-15H2,1-3H3/t17-,19+,20-,22+,23-,24-,25+,26+,28+,29-,30+,32+,33+,34-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
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