(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-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: 101720863
Connections displayed (default: 10).
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| Topological Polar Surface Area | 335.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-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 | -0.6 |
| Molecular Formula | C53H82O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICYDXDXQYVVJDU-VLTQNJHZSA-N |
| Fcsp3 | 0.9433962264150944 |
| Logs | -3.845 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.618 |
| Compound Name | (1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-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 | 1070.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1070.53 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1071.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.456145400000006 |
| Inchi | InChI=1S/C53H82O22/c1-20-9-14-52-16-15-51(8)50(7)13-10-25-48(4,5)27(11-12-49(25,6)41(50)40-42(71-40)53(51,26(52)17-20)75-47(52)65)70-46-39(74-44-35(63)32(60)29(57)22(3)67-44)38(73-45-36(64)33(61)30(58)23(18-54)68-45)37(24(19-55)69-46)72-43-34(62)31(59)28(56)21(2)66-43/h21-46,54-64H,1,9-19H2,2-8H3/t21-,22-,23+,24+,25-,26+,27-,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41+,42-,43-,44-,45-,46-,49-,50+,51-,52-,53+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6[C@H]8[C@H](O8)[C@@]91[C@]7(CC[C@@]2([C@H]9CC(=C)CC2)C(=O)O1)C)C)C)CO)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euptelea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients