(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(2S,3R)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 162899728
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(2S,3R)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C42H72O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKPBFUJAJUKRSV-AYYXAYNBSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -3.788 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.612 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(2S,3R)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.497 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.497 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 785.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.343355000000004 |
| Inchi | InChI=1S/C42H72O13/c1-20(2)10-13-27(44)42(9,51)23-14-17-40(7)22(23)11-12-25-39(6)16-15-29(38(4,5)26(39)18-28(45)41(25,40)8)54-37-35(33(49)31(47)24(19-43)53-37)55-36-34(50)32(48)30(46)21(3)52-36/h10,21-37,43-51H,11-19H2,1-9H3/t21-,22+,23-,24+,25+,26-,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40+,41-,42-/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]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5([C@H](C[C@H]4C3(C)C)O)C)C)[C@@](C)([C@@H](CC=C(C)C)O)O)C)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients