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Cafamycin

CAT: 0931-T30685-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T30685-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
112303-17-0
Target
Others, Antibacterial, Antibiotic
Related Pathways
Others, Microbiology/Virology
Bioactivity
Cafamycin is a bioactive chemical.
Smiles
[H][C@@]12CCC[C@@]1([H])[C@@H]([C@H](\C=C\C=C(/CC)[C@@H]1O[C@]([H])(CC[C@@H]1C)[C@@H](CC)C(O)=O)C=C2)C(=O)c1ccc[nH]1 |c:31|
Molecular Formula
C30H41NO4
Molecular Weight
479.661
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cafamycin

structure given in first source

CAS Number112303-17-0
PubChem CID6449827
IUPAC Name(2R)-2-[(5S,6R)-6-[(3E,5E)-6-[(3aR,4S,5R,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]butanoic acid
Molecular FormulaC30H41NO4
Molecular Weight479.6
XLogP6.9
Topological Polar Surface Area79.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity845
SMILES
CC[C@H](C1CC[C@@H]([C@@H](O1)/C(=C/C=C/[C@H]2C=C[C@@H]3CCC[C@H]3[C@@H]2C(=O)C4=CC=CN4)/CC)C)C(=O)O
InChI
InChI=1S/C30H41NO4/c1-4-20(29-19(3)14-17-26(35-29)23(5-2)30(33)34)9-6-11-22-16-15-21-10-7-12-24(21)27(22)28(32)25-13-8-18-31-25/h6,8-9,11,13,15-16,18-19,21-24,26-27,29,31H,4-5,7,10,12,14,17H2,1-3H3,(H,33,34)/b11-6+,20-9+/t19-,21-,22-,23+,24+,26?,27+,29+/m0/s1
InChIKey
XINFXFISYDXMAU-JMSKQREWSA-N
Chemical Structure
2D Structure
2D structure of Cafamycin
CAS: 112303-17-0
CID: 6449827
Formula: C30H41NO4
MW: 479.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.6
XLogP36.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass479.30355879
Monoisotopic Mass479.30355879
Topological Polar Surface Area79.4 Ų
Heavy Atom Count35
Formal Charge0
Complexity845
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5780312Cafamycin

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