(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
PubChem CID: 10748273
Connections displayed (default: 10).
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| Topological Polar Surface Area | 256.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C46H70O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRXYUGZXQDLXQA-ISOPHSPWSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -6.81 |
| Rotatable Bond Count | 7.0 |
| Logd | 6.672 |
| Compound Name | (1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 894.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 894.461 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 895.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6455038000000055 |
| Inchi | InChI=1S/C46H70O17/c1-19-8-13-45-15-14-44(7)43(6)12-9-23-41(3,4)25(10-11-42(23,5)35(43)34-36(60-34)46(44,24(45)16-19)63-40(45)55)59-37-31(54)32(21(48)18-56-37)61-39-33(29(52)27(50)22(17-47)58-39)62-38-30(53)28(51)26(49)20(2)57-38/h20-39,47-54H,1,8-18H2,2-7H3/t20-,21+,22+,23-,24+,25-,26-,27+,28+,29-,30+,31+,32-,33+,34-,35+,36-,37-,38-,39-,42-,43+,44-,45-,46+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H](CO[C@H]([C@@H]3O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5[C@H]7[C@H](O7)[C@@]89[C@]6(CC[C@@]1([C@H]8CC(=C)CC1)C(=O)O9)C)C)C)O)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euptelea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients