3,29-Dibenzoyl Rarounitriol
3,29-二苯甲酰基栝楼仁三醇
PHY-NP-00871 · Natural product research catalog
| Catalog number | PHY-NP-00871 |
|---|---|
| CAS number | 873001-54-8 |
| Molecular formula | C44H58O5 |
| Molecular weight | 666.943 g/mol |
| Chemical class | Triterpenoids |
| Purity / assay | Confirmed in quotation and batch COA |
Select a pack size
| Pack | Price (USD) | Availability | Lead time |
|---|---|---|---|
| 5 mg | Request quote | To be confirmed | Confirm in quotation |
| 10 mg | Request quote | To be confirmed | Confirm in quotation |
| 20 mg | Request quote | To be confirmed | Confirm in quotation |
| 50 mg | Request quote | To be confirmed | Confirm in quotation |
| 100 mg | Request quote | To be confirmed | Confirm in quotation |
Final specifications and availability are confirmed in your quotation. No purchase or reservation is made here.
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Product information
3,29-Dibenzoyl Rarounitriol is listed in the Triterpenoids section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.
For research use only. Not for human or veterinary use, diagnosis or treatment.
Names & identifiers
| IUPAC name | [(2R,4aS,6aS,7S,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-7-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicen-2-yl]methyl benzoate |
|---|---|
| SMILES | C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)[C@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=CC=C6)C)O)C)(C)COC(=O)C7=CC=CC=C7 |
| InChIKey | ZRKGVMOZKMBTHF-DUVCPVCPSA-N |
| Subclass / scaffold | Multiflorane triterpenoids |
| PubChem CID | 11556558 |
Computed properties & structure classification
| Exact mass (Da) | 666.4284 | Predicted LogP | 9.9856 |
|---|---|---|---|
| Predicted TPSA (Ų) | 72.83 | H-bond donors | 1 |
| H-bond acceptors | 5 | Rotatable bonds | 5 |
| Ring count | 7 | Aromatic rings | 2 |
| Fraction Csp³ | 0.636 | Synthetic accessibility score | 4.97 |
| QED score | 0.254 | Lipinski rule violations | 2 |
| NPClassifier pathway | Terpenoids | NPClassifier superclass | Triterpenoids |
| NPClassifier class | Multiflorane triterpenoids | Parent SMILES | CC1(C)[C@H](OC(=O)c2ccccc2)CC[C@]2(C)C3=C([C@@H](O)C[C@@H]12)[C@@]1(C)CC[C@@]2(C)CC[C@@](C)(COC(=O)c4ccccc4)C[C@H]2[C@]1(C)CC3 |
| Parent formula | C44H58O5 | Parent molecular weight | 666.943 |
| Specified stereocenters | 9 | Unspecified stereocenters | 0 |
Structure-derived values from the supplied dataset; not measured batch specifications or experimentally verified activity.
Reported natural occurrence
| LOTUS species records | 0 |
|---|---|
| LOTUS reference records | 0 |
| COCONUT organism records | 0 |
Occurrence records are inherited from the supplied dataset. They do not establish manufacturing origin, batch traceability or independent literature verification. Taxonomic names may include synonyms.
Structure resources
Structure files describe the catalog record. They are not COA, SDS or evidence of batch quality.
Documents & specifications
| Certificate of analysis (COA) | Batch-specific document pending; not available in this preview |
|---|---|
| Safety data sheet (SDS) | Not yet published |
| Storage / solubility | Product-specific conditions to be confirmed |
| Shipping | Confirmed with the quotation |
Request applicable documentation and handling information before ordering or use.