(1R,2S,18R,19R,22R,25R,28R,40R)-2-{[(2R,4R,6R)-4-amino-5,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37,48-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid

• ChemBase ID: 2506
• Molecular Formular: C60H65Cl2N9O20
• Molecular Mass: 1303.1124
• Monoisotopic Mass: 1301.37229089
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@H](O[C@H]5C[C@@](C)(N)C(O)(O)[C@@H](C)O5)[C@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](CC(=O)N)NC1=O)c1ccc(O)c(c1)c1c(O)cc(O)cc1[C@@H](NC5=O)C(=O)O)c3O)c(Cl)c2
• Canonical SMILES: CN[C@@H](C(=O)N[C@H]1C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H]2c3cc(Oc4ccc([C@H]1O)cc4Cl)c(c(c3)Oc1ccc(cc1Cl)[C@@H]([C@H]1NC(=O)[C@H](NC2=O)c2ccc(c(c2)c2c(O)cc(cc2[C@@H](NC1=O)C(=O)O)O)O)O[C@@H]1O[C@H](C)C([C@](C1)(C)N)(O)O)O)CC(C)C
• InChI: InChI=1S/C60H65Cl2N9O20/c1-22(2)12-33(65-5)52(78)70-47-49(76)25-7-10-37(31(61)14-25)89-39-16-27-17-40(50(39)77)90-38-11-8-26(15-32(38)62)51(91-42-21-59(4,64)60(86,87)23(3)88-42)48-57(83)69-46(58(84)85)30-18-28(72)19-36(74)43(30)29-13-24(6-9-35(29)73)44(54(80)71-48)68-55(81)45(27)67-53(79)34(20-41(63)75)66-56(47)82/h6-11,13-19,22-23,33-34,42,44-49,51,65,72-74,76-77,86-87H,12,20-21,64H2,1-5H3,(H2,63,75)(H,66,82)(H,67,79)(H,68,81)(H,69,83)(H,70,78)(H,71,80)(H,84,85)/t23-,33-,34-,42+,44-,45-,46-,47-,48-,49-,51+,59-/m1/s1
• InChIKey: ABWSMPORYONAHZ-MLCXWKRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,18R,19R,22R,25R,28R,40R)-2-{[(2R,4R,6R)-4-amino-5,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37,48-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
• IUPAC Traditional name: @deglucobalhimycin
• Synonyms: Deglucobalhimycin

Database IDs

• PubChem SID: 46504630; 160965956
• PubChem CID: 46936491

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9876363
• H Acceptors: 20
• H Donor: 17
• LogD (pH = 5.5): -4.2963424
• LogD (pH = 7.4): -3.004924
• Log P: -2.935024
• Molar Refractivity: 315.9314 cm^3
• Polarizability: 125.72228 Å^3
• Polar Surface Area: 471.57 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 1.62
• LOG S: -3.93
• Solubility (Water): 1.55e-01 g/l

DETAILS

DrugBank - DB02792

Drug information: experimental