[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4R,5R,7S,10S,11R,14R,15S,18R,22S,23S)-7-[4-[(2R,4aR,4bR,6aR,7S,8R,9R,10aR,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysen-2-yl]-2-methylbutan-2-yl]-4,22-dihydroxy-2,10,14,15,21,21-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate
PubChem CID: 163151373
Connections displayed (default: 10).
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| Topological Polar Surface Area | 353.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 93.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2920.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4R,5R,7S,10S,11R,14R,15S,18R,22S,23S)-7-[4-[(2R,4aR,4bR,6aR,7S,8R,9R,10aR,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysen-2-yl]-2-methylbutan-2-yl]-4,22-dihydroxy-2,10,14,15,21,21-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C72H114O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLIFFZWQFLMMOX-FNKBQAEXSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.259 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.834 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4R,5R,7S,10S,11R,14R,15S,18R,22S,23S)-7-[4-[(2R,4aR,4bR,6aR,7S,8R,9R,10aR,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysen-2-yl]-2-methylbutan-2-yl]-4,22-dihydroxy-2,10,14,15,21,21-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1314.79 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1314.79 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1315.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.341334600000003 |
| Inchi | InChI=1S/C72H114O21/c1-61(2)22-27-72(59(87)93-57-52(83)50(81)48(79)41(33-74)90-57)28-24-68(10)37(46(72)54(61)85)14-16-45-64(6)31-39(77)55-66(8,43(64)18-20-70(45,68)12)35-88-60(91-55)62(3,4)21-25-71(58(86)92-56-51(82)49(80)47(78)40(32-73)89-56)26-23-67(9)36(29-71)13-15-44-63(5)30-38(76)53(84)65(7,34-75)42(63)17-19-69(44,67)11/h13-14,38-57,60,73-85H,15-35H2,1-12H3/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,57+,60+,63+,64+,65-,66-,67-,68-,69-,70-,71+,72+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@](C4)(CCC(C)(C)[C@H]5OC[C@@]6([C@@H]7CC[C@@]8([C@@H]([C@]7(C[C@H]([C@@H]6O5)O)C)CC=C9[C@]8(CC[C@@]1([C@H]9[C@@H](C(CC1)(C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callitropsis Funebris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vinca Herbacea (Plant) Rel Props:Source_db:cmaup_ingredients