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Record Information
Version1.0
Created at2022-09-04 21:39:09 UTC
Updated at2022-09-04 21:39:09 UTC
NP-MRD IDNP0202435
Secondary Accession NumbersNone
Natural Product Identification
Common Name13,15,35,37-tetrahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1¹⁹,²³]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
Description13,15,35,37-Tetrahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1¹⁹,²³]Hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione 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 13,15,35,37-tetrahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1¹⁹,²³]Hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC76H128O18
Average Mass1329.8420 Da
Monoisotopic Mass1328.91007 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC1CC(C)OC(CCC(C)C(O)C(C)C2CC(O)CC(O)C(C)C(CC3CC=CC(CCCC=C(C)C=CC(=O)OC(CC(O)CC(O)C(C)C(CC4CC=CC(CCCC=C(C)C=CC(=O)O2)O4)OC)C(C)C(O)C(C)CCC2CC(CC(C)O2)OC)O3)OC)C1
InChI Identifier
InChI=1S/C76H128O18/c1-47-21-15-17-23-59-25-19-27-61(91-59)45-69(87-13)54(8)68(80)40-58(78)42-72(56(10)76(84)50(4)32-34-64-44-66(86-12)38-52(6)90-64)94-74(82)36-30-48(2)22-16-18-24-60-26-20-28-62(92-60)46-70(88-14)53(7)67(79)39-57(77)41-71(93-73(81)35-29-47)55(9)75(83)49(3)31-33-63-43-65(85-11)37-51(5)89-63/h19-22,25-26,29-30,35-36,49-72,75-80,83-84H,15-18,23-24,27-28,31-34,37-46H2,1-14H3
InChI KeyYBQSARBLARAWIZ-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
  • Pyran
  • Oxane
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
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 Compound162968706
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]