(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID: 10817455
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C35H56O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWHTTZZSZRSEDN-YZUAGKRNSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -3.745 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.92 |
| Compound Name | (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 604.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.699715000000003 |
| Inchi | InChI=1S/C35H56O8/c1-19(2)20-9-14-35(30(40)41)16-15-33(5)21(26(20)35)7-8-24-31(3)12-11-25(43-29-28(39)27(38)22(37)17-42-29)32(4,18-36)23(31)10-13-34(24,33)6/h20-29,36-39H,1,7-18H2,2-6H3,(H,40,41)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,31-,32-,33+,34+,35-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients