(3S,4aR,6aR,6bS,8S,14aR,14bR)-4,4-bis(hydroxymethyl)-8-methoxy-6a,6b,11,12,14b-pentamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol
PubChem CID: 156019121
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| Compound Synonyms | CHEMBL4645419 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4aR,6aR,6bS,8S,14aR,14bR)-4,4-bis(hydroxymethyl)-8-methoxy-6a,6b,11,12,14b-pentamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C30H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVBUFESGNSQKSA-UFCWVHBRSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.63 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.864 |
| Compound Name | (3S,4aR,6aR,6bS,8S,14aR,14bR)-4,4-bis(hydroxymethyl)-8-methoxy-6a,6b,11,12,14b-pentamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.011091835294119 |
| Inchi | InChI=1S/C30H44O4/c1-18-7-8-20-22(34-6)15-29(5)21(26(20)19(18)2)9-10-23-27(3)13-12-25(33)30(16-31,17-32)24(27)11-14-28(23,29)4/h7-9,22-25,31-33H,10-17H2,1-6H3/t22-,23+,24+,25-,27+,28+,29+/m0/s1 |
| Smiles | CC1=C(C2=C(C=C1)[C@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(CO)CO)O)C)C)C)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients