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Bottromycin A2

CAT: 0926-QAA00562-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-QAA00562-01Size:1 mg
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CAS Number
15005-62-6
Smiles
CC (=O) C1=C (C=C (C=C1) CNC (C) (C) C) Cl.C (=O) (C (=O) O) O
Molecular Formula
C42H62N8O7S
Molecular Weight
823.1 g/mol
Controlled
No

Chemical Information

Bottromycin

bottromycin has been reported in Streptomyces bottropensis with data available.

CAS Number15005-62-6
PubChem CID3081434
IUPAC Namemethyl 3-[[2-[[2-[(6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl)amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
Molecular FormulaC42H62N8O7S
Molecular Weight823.1
XLogP4.9
Topological Polar Surface Area229
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Heavy Atom Count58
Formal Charge0
Complexity1520
SMILES
CC1CCN2C1C(=O)NC(C(=O)NC(C(=NCC2=O)NC(C(=O)NC(C(C)C3=CC=CC=C3)C(=O)NC(CC(=O)OC)C4=NC=CS4)C(C)(C)C)C(C)(C)C)C(C)C
InChI
InChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)
InChIKey
KSIZLOPUXFSFNR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bottromycin
CAS: 15005-62-6
CID: 3081434
Formula: C42H62N8O7S
MW: 823.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight823.1
XLogP34.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Exact Mass822.44621752
Monoisotopic Mass822.44621752
Topological Polar Surface Area229 Ų
Heavy Atom Count58
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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