(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-18-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-14-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101630656
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 357.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-18-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-14-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C53H88O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHIGJVJRRXYANI-IQYYHKBVSA-N |
| Fcsp3 | 0.9622641509433962 |
| Logs | -2.693 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.944 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-18-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-14-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1076.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1076.58 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1077.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.900743000000006 |
| Inchi | InChI=1S/C53H88O22/c1-22(2)9-8-10-23(3)33-25(69-45-40(65)34(59)24(57)20-68-45)15-50(6)30-12-11-29-49(4,5)32(13-14-52(29)21-53(30,52)31(58)16-51(33,50)7)73-48-44(39(64)36(61)27(18-55)72-48)75-47-42(67)43(37(62)28(19-56)71-47)74-46-41(66)38(63)35(60)26(17-54)70-46/h9,23-48,54-67H,8,10-21H2,1-7H3/t23-,24+,25+,26-,27-,28-,29+,30+,31-,32+,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45+,46+,47+,48+,50+,51-,52-,53+/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)[C@H]1[C@H](C[C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients