Molecule

Janadolide

AlkaPlorer ID: AK104617

Synonym: None

IUPAC Name: (3R,7E,9S,12S,15S,21S,24S)-9-tert-butyl-3,7,13,15,16-pentamethyl-12-(2-methylpropyl)-21-propan-2-yl-10-oxa-1,13,16,19,22-pentazabicyclo[22.3.0]heptacos-7-ene-2,11,14,17,20,23-hexone

Structure

SMILES: C/C1=C\[C@@H](C(C)(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)CN=C(O)[C@H](C(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H](C)CCC1

InChI: InChI=1S/C37H63N5O7/c1-22(2)19-28-36(48)49-29(37(8,9)10)20-24(5)15-13-16-25(6)34(46)42-18-14-17-27(42)32(44)39-31(23(3)4)33(45)38-21-30(43)40(11)26(7)35(47)41(28)12/h20,22-23,25-29,31H,13-19,21H2,1-12H3,(H,38,45)(H,39,44)/b24-20+/t25-,26+,27+,28+,29+,31+/m1/s1

InChIKey: XXTPBUDGINBRRD-IQFPJXEBSA-N

Reference

Janadolide, a Cyclic Polyketide–Peptide Hybrid Possessing a <i>tert</i>-Butyl Group from an <i>Okeania</i> sp. Marine Cyanobacterium

PubChem CID: 139589616

LOTUS: LTS0180289

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NPAtlas: NPA021978

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Okeania	Oscillatoriaceae	Oscillatoriales	Cyanophyceae	Cyanobacteriota	None	Bacteria

Properties Information

Molecule Weight: 689.9389999999999

TPSA？: 152.41

MolLogP？: 5.359200000000006

Number of H-Donors: 2

Number of H-Acceptors: 7

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi