Np mrd loader

Record Information
Version2.0
Created at2022-09-11 20:03:36 UTC
Updated at2022-09-11 20:03:37 UTC
NP-MRD IDNP0319162
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,6,10,12,14,16-hexahydroxy-3,27,28-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
Description4,6,10,12,14,16-Hexahydroxy-3,27,28-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one 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 4,6,10,12,14,16-hexahydroxy-3,27,28-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H48O8
Average Mass536.7060 Da
Monoisotopic Mass536.33492 Da
IUPAC Name4,6,10,12,14,16-hexahydroxy-3,27,28-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
Traditional Name4,6,10,12,14,16-hexahydroxy-3,27,28-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
CAS Registry NumberNot Available
SMILES
CC1OC(=O)C(C)C(O)CC(O)CCCC(O)CC(O)CC(O)CC(O)C=CC=CC=CC=CC=CC1C
InChI Identifier
InChI=1S/C30H48O8/c1-21-13-10-8-6-4-5-7-9-11-14-24(31)17-27(34)19-28(35)18-25(32)15-12-16-26(33)20-29(36)22(2)30(37)38-23(21)3/h4-11,13-14,21-29,31-36H,12,15-20H2,1-3H3
InChI KeyXZNYCRZDVXCORM-UHFFFAOYSA-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
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • 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
logP1.59ChemAxon
pKa (Strongest Acidic)14.16ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area147.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity154.71 m³·mol⁻¹ChemAxon
Polarizability62.63 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 Compound85061426
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]