Basic information
- CAS
595-17-5- Standard SMILES
CC1(C)CC[C@]2(C)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
VLRYIIPJIVGFIV-QQSFYHFXSA-N- Molecular formula
- C30H50O2
- Average molar mass
- 442.7 g/mol
- Monoisotopic mass
- 442.38108083
Overview
Maniladiol is a pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 16beta positions have been replaced by hydroxy groups. It has a role as an antitubercular agent and a plant metabolite. It is a diol and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
Names & identifiers
- Preferred name
- Maniladiol
- IUPAC
- (3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
- English name
- maniladiol
- Molecular formula
- C30H50O2
- Molecular weight
- 442.72
Names & synonyms
Maniladiol595-17-516beta-hydroxy-beta-amyrinolean-12-ene-3beta,16beta-diolLB0NCS29FDCHEBI:138945Olean-12-ene-3,16-diol, (3beta,16beta)-RefChem:41665(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diolOlean-12-ene-3.beta.,16.beta.-diolC30H50O2UNII-LB0NCS29FD
Show more names
Olean-12-ene-3β,16β-diolOlean-12-ene-3,16-diol, (3β,16β)-
3beta,16beta-Dihydroxyolean-12-ene(3beta,16beta)-Olean-12-ene-3,16-diolorb3179716SCHEMBL1050019CHEMBL1977415NSC707002NSC-707002NCI60_038026
Database identifiers
- CAS
595-17-5- PubChem CID
- 397934
- ChEMBL
CHEMBL1977415- ChEBI
CHEBI:138945
Properties
Computed structural properties
- XLogP
- 7.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 825
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical diffusion
Physicochemical properties
- Melting point
- 220 · 220-221 °C
- Boiling point
- 520.7 · 520.7±50.0 °C(Predicted)
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- pka
- 14.9 · 14.90±0.70(Predicted)
- FDA UNII
- 0 NCS29FD · LB0NCS29FD
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers2 total
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
上海皓之翔生物科技有限公司（原上海拓青化工有限公司）526763801 13301653310 · [email protected]
Additional notes
DefinitionChEBI: Maniladiol is a pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 16beta positions have been replaced by hydroxy groups. It has a role as a plant metabolite and an antitubercular agent. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of an oleanane.
Related reactions
0 records
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Compound notes
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