(8R,14S,20S)-14-(hydroxymethyl)-3,28,31-trimethyl-2$l^{3},29$l^{3},30$l^{3},36,37,40-hexaoxa-4,9,12,15,18,21,27,32,38-nonaaza-1-gallahexacyclo[18.9.6.2^{8,23}.1^{1,4}.1^{1,27}.1^{1,32}]tetraconta-2,28,30-triene-10,13,16,19,22,39-hexone

• ChemBase ID: 3115
• Molecular Formular: C28H44GaN9O13
• Molecular Mass: 784.42446
• Monoisotopic Mass: 783.23143051
• SMILES: CC1=[O][Ga]2345ON1CCC[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCN(O2)C(=[O]3)C)NC(=O)C(CCCN(O4)C(=[O]5)C)NC1=O
• Canonical SMILES: OC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN3O[Ga]456(ON(CCC[C@@H](NC(=O)CNC1=O)C(=O)NC(C(=O)N2)CCCN(O6)C(=[O]5)C)C(=[O]4)C)[O]=C3C
• InChI: InChI=1S/C28H44N9O13.Ga/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20+,21?,22-;/m0./s1
• InChIKey: BEDMDXBTNSVNGS-NIAPTITASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R,14S,20S)-14-(hydroxymethyl)-3,28,31-trimethyl-2$l^{3},29$l^{3},30$l^{3},36,37,40-hexaoxa-4,9,12,15,18,21,27,32,38-nonaaza-1-gallahexacyclo[18.9.6.2^{8,23}.1^{1,4}.1^{1,27}.1^{1,32}]tetraconta-2,28,30-triene-10,13,16,19,22,39-hexone
• IUPAC Traditional name: (8R,14S,20S)-14-(hydroxymethyl)-3,28,31-trimethyl-2$l^{3},29$l^{3},30$l^{3},36,37,40-hexaoxa-4,9,12,15,18,21,27,32,38-nonaaza-1-gallahexacyclo[18.9.6.2^{8,23}.1^{1,4}.1^{1,27}.1^{1,32}]tetraconta-2,28,30-triene-10,13,16,19,22,39-hexone
• Synonyms: Gallichrome

Database IDs

• PubChem SID: 160966559; 46508010
• PubChem CID: 46936673

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 199.4719 cm^3
• Polar Surface Area: 334.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -1.59
• LOG S: -1.41
• Solubility (Water): 3.08e+01 g/l

DETAILS

DrugBank - DB03436

Drug information: experimental