bacillomycin|3-[16,22-bis(carbamoylmethyl)-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-octyl-1,4,7,10,14,17,20,23-octaoxo-octadecahydro-2<i>H</i>-pyrrolo[1,2-j]1,4,7,10,13,1...

General Information

Structure

Molecular Formula

C₄₅H₆₈N₁₀O₁₅

Molecular Mass

989.07942

Exact Mass

988.48656153

Charge

InChI

InChI=1S/C45H68N10O15/c1-3-4-5-6-7-8-10-26-20-36(61)49-30(21-34(46)59)41(66)51-29(19-25-12-14-27(58)15-13-25)40(65)52-31(22-35(47)60)45(70)55-18-9-11-33(55)43(68)50-28(16-17-37(62)63)39(64)53-32(23-56)42(67)54-38(24(2)57)44(69)48-26/h12-15,24,26,28-33,38,56-58H,3-11,16-23H2,1-2H3,(H2,46,59)(H2,47,60)(H,48,69)(H,49,61)(H,50,68)(H,51,66)(H,52,65)(H,53,64)(H,54,67)(H,62,63)

InChIKey

VLKSXJAPRDAENT-UHFFFAOYSA-N

Canonic Smiles

CCCCCCCCC1CC(=O)NC(CC(=O)N)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(CC(=O)N)C(=O)N2C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(O)C)CO)CCC(=O)O)CCC2

Isomeric Smiles

CCCCCCCCC1CC(=O)NC(CC(=O)N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(=O)N)C(=O)N2CCCC2C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1

Calculated Properties

JChem

Acid pKa

3.982029

H Acceptors

H Donor

LogD (pH = 5.5)

-5.8466573

LogD (pH = 7.4)

-7.4926004

Log P

-4.319872

Molar Refractivity

243.4343

Polarizability

95.58337

Polar Surface Area

408.18

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

3-[16,22-bis(carbamoylmethyl)-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-octyl-1,4,7,10,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]propanoic acidBacillomycin

IUPAC Traditional name

bacillomycin

IUPAC Systematic name

3-[16,22-Bis(carbamoylmethyl)-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-octyl-1,4,7,10,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]propanoic acid

IUPAC name

3-[16,22-bis(carbamoylmethyl)-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-octyl-1,4,7,10,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]propanoic acid

Names and Identifiers

Registration numbers

Chemspider ID

PubChem CID

Wikipedia Title

PubChem SID

Registration numbers

Properties