Mudanpinoic acid A
PubChem CID: 21604163
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| Compound Synonyms | Mudanpinoic acid A, UNII-47PKC81EXG, 47PKC81EXG, 203511-36-8, Cyclopropa(12,13)-27-norolean-14-en-28-oic acid, 1',12-dihydro-3-hydroxy-, (3beta,12beta,13S)-, DTXSID401130513, Q27259066, (3I(2),12I(2),13S)-1a(2),12-Dihydro-3-hydroxycyclopropa[12,13]-27-norolean-14-en-28-oic acid, CYCLOPROPA(12,13)-27-NOROLEAN-14-EN-28-OIC ACID, 1',12-DIHYDRO-3-HYDROXY-, (3.BETA.,12.BETA.,13S)- |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 931.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,5R,6R,9S,11R,14R,18S,23S)-9-hydroxy-6,10,10,14,21,21-hexamethylhexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricos-15-ene-18-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVTPITMTNGHPJR-ZJKBQLIWSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.631 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.529 |
| Compound Name | Mudanpinoic acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.204709000000002 |
| Inchi | InChI=1S/C30H46O3/c1-25(2)13-14-29(24(32)33)12-8-20-28(6)10-7-19-26(3,4)23(31)9-11-27(19,5)21(28)15-18-16-30(18,20)22(29)17-25/h8,18-19,21-23,31H,7,9-17H2,1-6H3,(H,32,33)/t18-,19+,21-,22-,23+,27+,28+,29-,30-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4C[C@]45C3=CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients