Cas no 54357-48-1 (Cyclobuxine I; 3-Epimer, N3,N20-di-Me)
54357-48-1 structure
Product Name:Cyclobuxine I; 3-Epimer, N3,N20-di-Me
CAS No:54357-48-1
MF:C25H42N2O
MW:386.613787174225
CID:385247
Update Time:2024-02-29
Cyclobuxine I; 3-Epimer, N3,N20-di-Me Chemical and Physical Properties
Names and Identifiers
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- 9,19-Cyclopregnan-16-ol,14-methyl-3,20-bis(methylamino)-4-methylene-, (3a,5a,16a,20S)- (9CI)
- (20S)-14-Methyl-3α,20-bis(methylamino)-4-methylene-9β,19-cyclo-5α-pregnan-16α-ol
- 1H,19H-Cyclopropa[9,10]cyclopenta[a]phenanthrene,9,19-cyclopregnan-16-ol deriv.
- Pseudocyclobuxine D
- CID 102067323
- 9,19-Cyclopregnan-16-ol, 14-methyl-3,20-bis(methylamino)-4-methylene-, (3α,5α,16α,20S)- (9CI)
- Cyclobuxine I; 3-Epimer, N3,N20-di-Me
-
- Inchi： 1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16-,17-,18+,19+,20-,21-,22+,23-,24+,25-/m0/s1
- InChI Key： BSNZFQANPMIOIU-VHXPCZLXSA-N
- SMILES： O[C@@H]1C[C@]2(C)[C@@](C)([C@H]1[C@H](C)NC)CC[C@]13[C@H]2CC[C@H]2C(=C)[C@@H](CC[C@]12C3)NC
Computed Properties
- Exact Mass: 386.33
- Monoisotopic Mass: 386.33
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 28
- Rotatable Bond Count: 3
- Complexity: 692
- 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
- Topological Polar Surface Area: 44.3
Cyclobuxine I; 3-Epimer, N3,N20-di-Me Related Literature
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Eunju Nam,Jiyeon Han,Sunhee Choi,Mi Hee Lim Chem. Commun., 2021,57, 7637-7640
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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