Cas no 52212-86-9 ((3S,5aR,10bS,11S,11aS)-11-hydroxy-10b-[(3R,5aS,10bS,11R,11aR)-11-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-1,2,3,4,5a,6-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b(11H)-yl]-2,3-dimethyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiop)
![(3S,5aR,10bS,11S,11aS)-11-hydroxy-10b-[(3R,5aS,10bS,11R,11aR)-11-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-1,2,3,4,5a,6-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b(11H)-yl]-2,3-dimethyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiop structure](https://ossimg.kuujia.com/scimg/52500/52212-86-9x500.png)
52212-86-9 structure
Product Name:(3S,5aR,10bS,11S,11aS)-11-hydroxy-10b-[(3R,5aS,10bS,11R,11aR)-11-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-1,2,3,4,5a,6-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b(11H)-yl]-2,3-dimethyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiop
CAS No:52212-86-9
MF:C30H28N6O7S4
MW:712.839321136475
CID:1576287
PubChem ID:46885542
Update Time:2025-04-21
(3S,5aR,10bS,11S,11aS)-11-hydroxy-10b-[(3R,5aS,10bS,11R,11aR)-11-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-1,2,3,4,5a,6-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b(11H)-yl]-2,3-dimethyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiop Chemical and Physical Properties
Names and Identifiers
-
- (3S,5aR,10bS,11S,11aS)-11-hydroxy-10b-[(3R,5aS,10bS,11R,11aR)-11-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-1,2,3,4,5a,6-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b(11H)-yl]-2,3-dimethyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiop
- Verticillin B
- (3S,5aR,10bS,11S,11aS)-11-hydroxy-10b-[(3R,5aS,10bS,11R,11aR)-11-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-1,2,3,4,5a,6-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b(11H)-yl]-
- Verticillin B [MI]
- 52212-86-9
- Q27268137
- (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-11,11'-dihydroxy-3-(hydroxymethyl)-2,2',3'-trimethyl-, (3S,3'S,5aR,5'ar,10bS,10'bs,11S,11'S,11aS,11'as)-
- 7E33TE4BW9
- CHEMBL1089315
- UNII-7E33TE4BW9
-
- Inchi： 1S/C30H28N6O7S4/c1-25-21(40)35-19-27(13-8-4-6-10-15(13)31-19,17(38)29(35,46-44-25)23(42)33(25)2)28-14-9-5-7-11-16(14)32-20(28)36-22(41)26(12-37)34(3)24(43)30(36,18(28)39)47-45-26/h4-11,17-20,31-32,37-39H,12H2,1-3H3/t17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1
- InChI Key： YABFNIMWFFFBHC-LRESJZTJSA-N
- SMILES： S1[C@@]23C(N(C)[C@](CO)(C(N2[C@@H]2[C@@](C4C=CC=CC=4N2)([C@@H]3O)[C@@]23C4C=CC=CC=4N[C@@H]2N2C([C@@]4(C)N(C)C([C@]2([C@H]3O)SS4)=O)=O)=O)S1)=O
Computed Properties
- Exact Mass: 712.09023195g/mol
- Monoisotopic Mass: 712.09023195g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 13
- Heavy Atom Count: 47
- Rotatable Bond Count: 2
- Complexity: 1560
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 10
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.5
- Topological Polar Surface Area: 267?2
Experimental Properties
- Melting Point: 230-233° (dec)
- Specific Rotation: D21 +704.7° (c = 0.493 in dioxane)
(3S,5aR,10bS,11S,11aS)-11-hydroxy-10b-[(3R,5aS,10bS,11R,11aR)-11-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-1,2,3,4,5a,6-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b(11H)-yl]-2,3-dimethyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiop Security Information
- Hazardous Material transportation number：1544
- HazardClass：6.1(b)
- PackingGroup：III
(3S,5aR,10bS,11S,11aS)-11-hydroxy-10b-[(3R,5aS,10bS,11R,11aR)-11-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-1,2,3,4,5a,6-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b(11H)-yl]-2,3-dimethyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiop Related Literature
-
Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
-
Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
-
Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
-
Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
-
Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
52212-86-9 ((3S,5aR,10bS,11S,11aS)-11-hydroxy-10b-[(3R,5aS,10bS,11R,11aR)-11-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-1,2,3,4,5a,6-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b(11H)-yl]-2,3-dimethyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiop) Related Products
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