(1S,4R,7S,10S,13S,16S)-7-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
PubChem CID: 52944623
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1288991 |
|---|---|
| Topological Polar Surface Area | 286.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4R,7S,10S,13S,16S)-7-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C46H58N6O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FAHSQQJARZIARU-UZNTZRCOSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.651 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.438 |
| Compound Name | (1S,4R,7S,10S,13S,16S)-7-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 934.396 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.396 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 935.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.438487370149256 |
| Inchi | InChI=1S/C46H58N6O15/c1-23-40(58)49-30(21-53)44(62)50(3)31(17-25-7-12-28(64-6)13-8-25)42(60)48-24(2)43(61)52(5)33-18-26-9-14-29(15-10-26)65-35-20-27(19-32(41(59)47-23)51(4)45(33)63)11-16-34(35)66-46-39(57)38(56)37(55)36(22-54)67-46/h7-16,20,23-24,30-33,36-39,46,53-57H,17-19,21-22H2,1-6H3,(H,47,59)(H,48,60)(H,49,58)/t23-,24+,30+,31+,32+,33+,36-,37-,38+,39-,46-/m1/s1 |
| Smiles | C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)CO |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients