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K-13

CAT: 0931-T25564-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T25564-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
108890-90-0
Target
Others
Related Pathways
Others
Bioactivity
K-13 is used as an ACE inhibitor produced by Micromonospora halophytics subsp. exilisia K-13.
Smiles
CC(=O)N[C@H]1Cc2ccc(Oc3cc(C[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(O)=O)ccc3O)cc2
Molecular Formula
C29H29N3O8
Molecular Weight
547.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

K-13 (Ace inhib)

produced by Micromonospora halophytics subsp. exilisia K-13; structure given in first source; MF: C29-H29-N3-O6

CAS Number108890-90-0
PubChem CID6449820
IUPAC Name(E)-2-[[(2S)-2-[[(Z)-2-acetamido-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Molecular FormulaC29H29N3O8
Molecular Weight547.6
XLogP3.5
Topological Polar Surface Area188
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count40
Formal Charge0
Complexity922
SMILES
CC(=O)N/C(=C\C1=CC=C(C=C1)O)/C(=O)N[C@@H](CC2=CC=C(C=C2)O)CN/C(=C/C3=CC(=C(C=C3)O)O)/C(=O)O
InChI
InChI=1S/C29H29N3O8/c1-17(33)31-24(13-19-4-9-23(35)10-5-19)28(38)32-21(12-18-2-7-22(34)8-3-18)16-30-25(29(39)40)14-20-6-11-26(36)27(37)15-20/h2-11,13-15,21,30,34-37H,12,16H2,1H3,(H,31,33)(H,32,38)(H,39,40)/b24-13-,25-14+/t21-/m0/s1
InChIKey
HYTQWQKWYAFIQQ-BHXOFZDCSA-N
Chemical Structure
2D Structure
2D structure of K-13 (Ace inhib)
CAS: 108890-90-0
CID: 6449820
Formula: C29H29N3O8
MW: 547.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.6
XLogP33.5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass547.19546489
Monoisotopic Mass547.19546489
Topological Polar Surface Area188 Ų
Heavy Atom Count40
Formal Charge0
Complexity922
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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