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Cyclotheonamide A

CAT: 0013-GTR19223655-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19223655-02Size:500 mg
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Description
Cyclotheonamide A is a potent serine protease inhibitor isolated from the marine sponge Theonella. It serves as a valuable biochemical tool for studying thrombosis and hemostasis in both in vitro enzymatic assays and in vivo pharmacological research.
CAS Number
129033-04-1
Smiles
O=C1N2[C@] (C (=O) N[C@@H] (CCCNC (=N) N) C (=O) C (=O) N[C@H] (CC3=CC=CC=C3) C (=O) N[C@@H] (CC4=CC=C (O) C=C4) \C=C\C (=O) NC[C@@H]1NC=O) (CCC2) [H]
Molecular Formula
C36H45N9O8
Molecular Weight
731.8
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cyclotheonamide A

Cyclotheonamide A is a cyclic peptide isolated from the marine sponge Theonella.

CAS Number129033-04-1
PubChem CID5287991
IUPAC NameN-[(3S,7E,9S,12R,16S,19S)-12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]formamide
Molecular FormulaC36H45N9O8
Molecular Weight731.8
XLogP-0.2
Topological Polar Surface Area268
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count53
Formal Charge0
Complexity1370
SMILES
C1C[C@H]2C(=O)N[C@H](C(=O)C(=O)N[C@@H](C(=O)N[C@H](/C=C/C(=O)NC[C@@H](C(=O)N2C1)NC=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CCCN=C(N)N
InChI
InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1
InChIKey
CDWXSPKJKIUEQF-BIXWYCRZSA-N
Chemical Structure
2D Structure
2D structure of Cyclotheonamide A
CAS: 129033-04-1
CID: 5287991
Formula: C36H45N9O8
MW: 731.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight731.8
XLogP3-0.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass731.33910943
Monoisotopic Mass731.33910943
Topological Polar Surface Area268 Ų
Heavy Atom Count53
Formal Charge0
Complexity1370
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T31141-01Cyclotheonamide A

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