Cas no 112295-93-9 (3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a(1'''H)-Quaterpyrrolo[2,3-b]indole,2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''a,8'''a-hexadecahydro-1,1',1'',1'''-tetramethyl-,stereoisomer (9CI))
112295-93-9 structure
Product Name:3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a(1'''H)-Quaterpyrrolo[2,3-b]indole,2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''a,8'''a-hexadecahydro-1,1',1'',1'''-tetramethyl-,stereoisomer (9CI)
CAS No:112295-93-9
MF:C44H50N8
MW:690.921409130096
CID:200632
PubChem ID:172448
Update Time:2025-04-19
3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a(1'''H)-Quaterpyrrolo[2,3-b]indole,2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''a,8'''a-hexadecahydro-1,1',1'',1'''-tetramethyl-,stereoisomer (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a(1'''H)-Quaterpyrrolo[2,3-b]indole,2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''a,8'''a-hexadecahydro-1,1',1'',1'''-tetramethyl-,stereoisomer (9CI)
- 3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a(1'''H)-Quaterpyrrolo[2,3-b]indole,2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''
- Q27108134
- Pyrrolo[2,3-b]indole, quadrigemine A deriv.
- Quadrigemin-C
- SCHEMBL19655967
- 112295-93-9
- CHEBI:8689
- Quadrigemine-A
- Calycanthidine, 1-demethyl-8,8'-bis(2,3,8,8a-tetrahydro-1-methylpyrrolo(2,3-b)indol-3a(1H)-yl)-, (2'beta,3'alpha,8(3aR,8aR),8'(3aR,8aR))-
- 69937-02-6
- Quadrigemine A
- C09234
- Stereoisomer of 2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''a,8'''a-hexadecah ydro-1,1',1'',1'''-tetramethyl-3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a (1'''H)-quaterpyrrolo[2,3-b]indole
- DTXSID90920723
- XRCKDTICIIHERM-UHFFFAOYSA-N
- 1~1~,2~1~,3~1~,4~1~-Tetramethyl-1~2~,1~3~,1~8~,1~8a~,2~2~,2~3~,2~8~,2~8a~,3~2~,3~3~,3~8~,3~8a~,4~2~,4~3~,4~8~,4~8a~-hexadecahydro-1~1~H,2~1~H,3~1~H,4~1~H-1~3a~,2~7~:2~3a~,3~3a~:3~7~,4~3a~-quaterpyrrolo[2,3-b]indole
- Quadrigemine C
-
- Inchi: 1S/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-15-31-35(29)47-39-43(31,21-25-51(39)3)44-22-26-52(4)40(44)48-36-30(14-10-16-32(36)44)42-20-24-50(2)38(42)46-34-18-8-6-12-28(34)42/h5-18,37-40,45-48H,19-26H2,1-4H3
- InChI Key: XRCKDTICIIHERM-UHFFFAOYSA-N
- SMILES: CN1C2NC3C(C2(C2C4NC5C(C=4C=CC=2)(C24C6C=CC=C(C=6NC2N(C)CC4)C24C6C(=CC=CC=6)NC2N(C)CC4)CCN5C)CC1)=CC=CC=3
Computed Properties
- Exact Mass: 690.416
- Monoisotopic Mass: 690.416
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 52
- Rotatable Bond Count: 3
- Complexity: 1320
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 8
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 7.5
- Topological Polar Surface Area: 61.1?2
Experimental Properties
- Density: 1.275
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- Refractive Index: 1.68
3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a(1'''H)-Quaterpyrrolo[2,3-b]indole,2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''a,8'''a-hexadecahydro-1,1',1'',1'''-tetramethyl-,stereoisomer (9CI) Related Literature
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David B. Cordes,Alexandra M. Z. Slawin,Stefania Righetto,Denis Jacquemin,Eli Zysman-Colman,Véronique Guerchais Dalton Trans., 2018,47, 8292-8300
-
Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
-
Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
-
Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
112295-93-9 (3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a(1'''H)-Quaterpyrrolo[2,3-b]indole,2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''a,8'''a-hexadecahydro-1,1',1'',1'''-tetramethyl-,stereoisomer (9CI)) Related Products
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