alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-beta-D-xylopyranosyl-(1->3)-O-4-O-acetyl-beta-D-glucopyranosyl-(1->3)-, 2-acetate
PubChem CID: 3071390
Connections displayed (default: 10).
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| Compound Synonyms | 87834-10-4, Colubrinoside (colubrina asiatica), DTXSID301099726, alpha-L-Arabinopyranoside, (3-beta,16-beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-beta-D-xylopyranosyl-(1-3)-O-4-O-acetyl-beta-D-glucopyranosyl-(1-3)-, 2-acetate, alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-beta-D-xylopyranosyl-(1-3)-O-4-O-acetyl-beta-D-glucopyranosyl-(1-3)-, 2-acetate, alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-beta-D-xylopyranosyl-(1->3)-O-4-O-acetyl-beta-D-glucopyranosyl-(1->3)-, 2-acetate, I+/--L-Arabinopyranoside, (3I(2),16I(2),23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-I(2)-D-xylopyranosyl-(1a3)-O-4-O-acetyl-I(2)-D-glucopyranosyl-(1a3)-, 2-acetate |
|---|---|
| Topological Polar Surface Area | 268.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[3-acetyloxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C50H78O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZQXLJBNWHQGAB-UHFFFAOYSA-N |
| Fcsp3 | 0.92 |
| Rotatable Bond Count | 12.0 |
| Compound Name | alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-beta-D-xylopyranosyl-(1->3)-O-4-O-acetyl-beta-D-glucopyranosyl-(1->3)-, 2-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 982.514 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 982.514 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 983.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.542161000000005 |
| Inchi | InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3 |
| Smiles | CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)OC(=O)C)OC9C(C(C(CO9)O)O)O)O)OC(=O)C)C)(C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colubrina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients