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Himastatin

CAT: 0931-T75638-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T75638-01Size:5 mg
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CAS Number
126775-74-4
Target
Antibacterial, Others
Related Pathways
Others, Microbiology/Virology
Bioactivity
Himastatin, a dimeric cyclohexadepsipeptide featuring piperazic acid and a distinctive central aromatic core [1], is an antitumor antibiotic synthesized by a strain of S. hygroscopicus sp.
Smiles
O[C@]12[C@](N3[C@@](C1)(C(=O)N[C@H]([C@H](C)C)C(=O)O[C@@H](C(C)C)C(=O)N4[C@@](C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([C@H](C)O)(C3=O)[H])(C[C@@H](O)CN4)[H])[H])(NC=5C2=CC(=CC5)C=6C=C7[C@@]8(O)[C@@](NC7=CC6)(N9[C@@](C8)(C(=O)N[C@H]([C@@H](C)C)C(=O)O[C@@H](C(C)C)C(=O)N%10[C@@](C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([C@H](C)O)(C9=O)[H])(C[C@@H](O)CN%10)[H])[H])[H])[H]
Molecular Formula
C72H104N14O20
Molecular Weight
1485.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Himastatin

himastatin has been reported in Streptomyces hygroscopicus with data available.

CAS Number126775-74-4
PubChem CID9855348
IUPAC Name(1S,4R,7S,12R,14R,17S,20R,23S,31R)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31R)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone
Molecular FormulaC72H104N14O20
Molecular Weight1485.7
XLogP3.4
Topological Polar Surface Area478
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count24
Rotatable Bond Count11
Heavy Atom Count106
Formal Charge0
Complexity3130
SMILES
C[C@@H]([C@@H]1C(=O)N2[C@@H](C[C@@]3([C@H]2NC4=C3C=C(C=C4)C5=CC6=C(C=C5)N[C@@H]7[C@]6(C[C@@H]8N7C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]9C[C@H](CNN9C(=O)[C@@H](OC(=O)[C@H](NC8=O)C(C)C)C(C)C)O)CC(C)C)[C@H](C)O)O)O)C(=O)N[C@@H](C(=O)O[C@H](C(=O)N2[C@H](C[C@H](CN2)O)C(=O)N[C@H](C(=O)N1)CC(C)C)C(C)C)C(C)C)O
InChI
InChI=1S/C72H104N14O20/c1-29(2)19-45-57(91)81-53(35(13)87)63(97)83-49(61(95)79-51(31(5)6)67(101)105-55(33(9)10)65(99)85-47(59(93)75-45)23-39(89)27-73-85)25-71(103)41-21-37(15-17-43(41)77-69(71)83)38-16-18-44-42(22-38)72(104)26-50-62(96)80-52(32(7)8)68(102)106-56(34(11)12)66(100)86-48(24-40(90)28-74-86)60(94)76-46(20-30(3)4)58(92)82-54(36(14)88)64(98)84(50)70(72)78-44/h15-18,21-22,29-36,39-40,45-56,69-70,73-74,77-78,87-90,103-104H,19-20,23-28H2,1-14H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t35-,36-,39+,40+,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55-,56-,69-,70-,71+,72+/m0/s1
InChIKey
OZPNLJQULOIOGU-UPABGHPRSA-N
Chemical Structure
2D Structure
2D structure of Himastatin
CAS: 126775-74-4
CID: 9855348
Formula: C72H104N14O20
MW: 1485.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1485.7
XLogP33.4
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count24
Rotatable Bond Count11
Exact Mass1484.75513176
Monoisotopic Mass1484.75513176
Topological Polar Surface Area478 Ų
Heavy Atom Count106
Formal Charge0
Complexity3130
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5817553Himastatin

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