Cas no 12795-76-5 (Verticillin (9CI))
Verticillin (9CI) structure
Product Name:Verticillin (9CI)
CAS No:12795-76-5
MF:C30H28N6O4S4
MW:664.84112071991
CID:160867
PubChem ID:3084126
Update Time:2025-04-19
Verticillin (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Verticillin (9CI)
- VERRUPECTIN
- VERTICILLIN A
- CHEMBL2172426
- 11,11'-Dideoxyverticillin A
- Verticillin
- Verticillins
- 12795-76-5
- ZH-4B
- UNII-BDQ3M208XA
- SCHEMBL20796090
- (3S,3'S,5AR,5'AR,10BR,10'BR,11AS,11'AS)-2,2',3,3',5A,5'A,6,6'-OCTAHYDRO-2,2',3,3'-TETRAMETHYL(10B,10'B(11H,11'H)-BI-3,11A-EPIDITHIO-11AH-PYRAZINO(1',2':1,5)PYRROLO(2,3-B)INDOLE)-1,1',4,4'-TETRONE
- L03PG2D98P
- 11,11'-DIDEOXYVERTICILLIN A, (+)-
- BDBM50396026
- BDQ3M208XA
- (+)-11,11'-DIDEOXYVERTICILLIN A
- (1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
- (10B,10'B(11H,11'H)-BI-3,11A-EPIDITHIO-11AH-PYRAZINO(1',2':1,5)PYRROLO(2,3-B)INDOLE)-1,1',4,4'-TETRONE, 2,2',3,3',5A,5'A,6,6'-OCTAHYDRO-2,2',3,3'-TETRAMETHYL-, (3S,3'S,5AR,5'AR,10BR,10'BR,11AS,11'AS)-
-
- Inchi： 1S/C30H28N6O4S4/c1-25-21(37)35-19-27(15-9-5-7-11-17(15)31-19,13-29(35,43-41-25)23(39)33(25)3)28-14-30-24(40)34(4)26(2,42-44-30)22(38)36(30)20(28)32-18-12-8-6-10-16(18)28/h5-12,19-20,31-32H,13-14H2,1-4H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
- InChI Key： PVVLIIZIQXDFSP-PNVYSBBASA-N
- SMILES： S1[C@@]23C(N(C)[C@](C)(C(N2[C@@H]2[C@@](C4C=CC=CC=4N2)(C3)[C@@]23C4C=CC=CC=4N[C@@H]2N2C([C@@]4(C)N(C)C([C@]2(C3)SS4)=O)=O)=O)S1)=O
Computed Properties
- Exact Mass: 696.09500
- Monoisotopic Mass: 664.105486
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 44
- Rotatable Bond Count: 1
- Complexity: 1370
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 207
- XLogP3: 3
Experimental Properties
- Density: 1.76
- Refractive Index: 1.887
- PSA: 246.96000
- LogP: 1.35840
Verticillin (9CI) Related Literature
-
Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
-
Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
-
Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
-
Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
-
Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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