| Canonical Smiles | CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C(C)(CCCC(C)(C)O)O)C)O)C)C |
|---|---|
| IUPAC Name | (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol |
| InChIKey | VKYVIIIEJKSVBR-XHJPDDKBSA-N |
| INCHI | 1S/C30H54O4/c1-25(2,33)13-9-14-30(8,34)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-34H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1 |
| Isomeric SMILES | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@](C)(CCCC(C)(C)O)O)C)O)C)(C)C)O |
| Alternate CAS | 83349-37-5 |
| PubChem CID | 158501 |
| MeSH Entry Terms | 25-hydroxyprotopanaxadiol;25-OH-PPD |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Triterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Triterpenoids |
| Alternative Parents | 3-beta-hydroxysteroids 14-alpha-methylsteroids 12-hydroxysteroids Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Triterpenoid - 25-hydroxysteroid - 20-hydroxysteroid - 3-hydroxysteroid - 12-hydroxysteroid - 14-alpha-methylsteroid - Hydroxysteroid - 3-beta-hydroxysteroid - Steroid - Cyclic alcohol - Tertiary alcohol - Secondary alcohol - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
| External Descriptors | Not available |
| Molecular Weight | 478.700 g/mol |
|---|---|
| XLogP3 | 5.900 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 478.402 Da |
| Monoisotopic Mass | 478.402 Da |
| Topological Polar Surface Area | 80.900 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 778.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 10 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
