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Record Information
Version1.0
Created at2022-09-12 12:01:00 UTC
Updated at2022-09-12 12:01:00 UTC
NP-MRD IDNP0328496
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r,3s,4z,6z,8z,10z,12z,14r,15r,16r,18r,22s,24s,26s,27r)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid
DescriptionStrevertene C belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on Strevertene C.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC32H50O10
Average Mass594.7420 Da
Monoisotopic Mass594.34040 Da
IUPAC Name(2R,3S,4Z,6Z,8Z,10Z,12Z,14R,15R,16R,18R,22S,24S,26S,27R)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid
Traditional Name(2R,3S,4Z,6Z,8Z,10Z,12Z,14R,15R,16R,18R,22S,24S,26S,27R)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)CCC[C@@H](O)C[C@@H](O)[C@H]([C@H](O)\C=C/C=C\C=C/C=C\C=C/[C@@H]1C)C(O)=O
InChI Identifier
InChI=1S/C32H50O10/c1-4-29-21(2)14-11-9-7-5-6-8-10-12-17-26(36)30(31(39)40)28(38)19-24(34)16-13-15-23(33)18-25(35)20-27(37)22(3)32(41)42-29/h5-12,14,17,21-30,33-38H,4,13,15-16,18-20H2,1-3H3,(H,39,40)/b6-5-,9-7-,10-8-,14-11-,17-12-/t21-,22+,23-,24+,25-,26+,27-,28+,29+,30-/m0/s1
InChI KeyALIOWXDCTBYGOF-YHESGONPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolides and analogues
Sub ClassNot Available
Direct ParentMacrolides and analogues
Alternative Parents
Substituents
  • Macrolide
  • Beta-hydroxy acid
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.72ChemAxon
pKa (Strongest Acidic)4.27ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area184.98 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity165.21 m³·mol⁻¹ChemAxon
Polarizability65.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139586392
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]