Cas no 119400-91-8 (methyl (1R,13R,14R,17S,22R,30S,33R,34E,39R)-34-ethylidene-17-[(1R)-1-hydroxyethyl]-9,29-dimethyl-15-oxo-5,16-dioxa-9,19,29,36-tetraazaundecacyclo[31.5.1.01,30.02,28.04,26.06,25.08,23.010,22.013,17.014,22.030,36]nonatriaconta-2,4(26),6(25),7,23,27-hexaene-39-carboxylate)
![methyl (1R,13R,14R,17S,22R,30S,33R,34E,39R)-34-ethylidene-17-[(1R)-1-hydroxyethyl]-9,29-dimethyl-15-oxo-5,16-dioxa-9,19,29,36-tetraazaundecacyclo[31.5.1.01,30.02,28.04,26.06,25.08,23.010,22.013,17.014,22.030,36]nonatriaconta-2,4(26),6(25),7,23,27-hexaene-39-carboxylate structure](https://ossimg.kuujia.com/scimg/119500/119400-91-8x500.png)
119400-91-8 structure
Product Name:methyl (1R,13R,14R,17S,22R,30S,33R,34E,39R)-34-ethylidene-17-[(1R)-1-hydroxyethyl]-9,29-dimethyl-15-oxo-5,16-dioxa-9,19,29,36-tetraazaundecacyclo[31.5.1.01,30.02,28.04,26.06,25.08,23.010,22.013,17.014,22.030,36]nonatriaconta-2,4(26),6(25),7,23,27-hexaene-39-carboxylate
CAS No:119400-91-8
MF:C41H48N4O6
MW:692.843030929565
CID:180944
Update Time:2024-03-01
methyl (1R,13R,14R,17S,22R,30S,33R,34E,39R)-34-ethylidene-17-[(1R)-1-hydroxyethyl]-9,29-dimethyl-15-oxo-5,16-dioxa-9,19,29,36-tetraazaundecacyclo[31.5.1.01,30.02,28.04,26.06,25.08,23.010,22.013,17.014,22.030,36]nonatriaconta-2,4(26),6(25),7,23,27-hexaene-39-carboxylate Chemical and Physical Properties
Names and Identifiers
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- 20b,3-(Ethaniminomethano)-9b,15-methano-13H,18H-azepino[1''',2''':1'',2'']pyrrolo[3'',2'':4',5']pyrrolo[2',3':5,6]benzofuro[2,3-b]furo[3,4-g]carbazole-25-carboxylicacid, 14-ethylidene-1,3,3a,4,5,5a,6,10,11,14,15,16,17,20c-tetradecahydro-3-[(1R)-1-hydroxyethyl]-6,18-dimethyl-1-oxo-,methyl ester, (3S,3aR,5aS,9bR,14E,15R,17aS,20bR,20cR,25R)- (9CI)
- 20b,3-(Ethaniminomethano)-9b,15-methano-13H,18H-azepino[1''',2''':1'',2'']pyrrolo[3'',2'':4',5']pyrrolo[2',3':5,6]benzofuro[2
- (-)-Ceylanicine
- 20b,3-(Ethaniminomethano)-9b,15-methano-13H,18H-azepino[1''',2''':1'',2'']pyrrolo[3'',2'':4',5']pyrrolo[2',3':5,6]benzofuro[2,3-b]furo[3,4-g]carbazole-25-carboxylicacid,14-ethylidene-1,3,3a,4,5,5a,6,10,11,14,15,16,17,20c-tetradecahydro-3-(1-hydroxyethyl)-6,18-dimethyl-1-oxo-,methyl ester, [3S-[3a(S*),3aa,5aa,9ba,14E,15a,17aR*,20bb,20ca,25S*]]-
- Ceylanicine
- CID 102075875
- (3R,4E,8aR,13aS,14R)-11,10-[[(3S,3aR,10bR,10cR)-3,3a,4,5,5a,6-Hexahydro-3-[(R)-1-hydroxyethyl]-6-methyl-1-oxo-10cH-10b,3-(ethaniminomethano)-1H-furo[3,4-c]carbazole-9,8-diyl]oxy]-4-ethylidene-2,3,4,5,7,8-hexahydro-13-methyl-13H-3,8a-methano-1H-azepino[1′,2′:1,2]pyrrolo[2,3-b]indole-14-carboxylic acid methyl ester
- methyl (1R,13R,14R,17S,22R,30S,33R,34E,39R)-34-ethylidene-17-[(1R)-1-hydroxyethyl]-9,29-dimethyl-15-oxo-5,16-dioxa-9,19,29,36-tetraazaundecacyclo[31.5.1.01,30.02,28.04,26.06,25.08,23.010,22.013,17.014,22.030,36]nonatriaconta-2,4(26),6(25),7,23,27-hexaene-39-carboxylate
-
- Inchi： 1S/C41H48N4O6/c1-6-22-19-45-14-12-39-28-17-31-25(16-30(28)44(4)41(39,45)10-9-23(22)34(39)36(47)49-5)24-15-27-29(18-32(24)50-31)43(3)33-8-7-26-35-37(48)51-40(26,21(2)46)20-42-13-11-38(27,33)35/h6,15-18,21,23,26,33-35,42,46H,7-14,19-20H2,1-5H3/b22-6-/t21-,23+,26-,33?,34+,35+,38-,39+,40+,41-/m1/s1
- InChI Key： GTYVOLSFKIRKHL-FKVJBAGISA-N
- SMILES： O1C([C@@H]2[C@H]3CCC4[C@@]2(CCNC[C@@]13[C@@H](C)O)C1C=C2C(=CC=1N4C)OC1C2=CC2=C(C=1)[C@]13CCN4C/C(=C/C)/[C@H](CC[C@@]41N2C)[C@H]3C(=O)OC)=O
Computed Properties
- Exact Mass: 692.357
- Monoisotopic Mass: 692.357
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 51
- Rotatable Bond Count: 3
- Complexity: 1570
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 108
methyl (1R,13R,14R,17S,22R,30S,33R,34E,39R)-34-ethylidene-17-[(1R)-1-hydroxyethyl]-9,29-dimethyl-15-oxo-5,16-dioxa-9,19,29,36-tetraazaundecacyclo[31.5.1.01,30.02,28.04,26.06,25.08,23.010,22.013,17.014,22.030,36]nonatriaconta-2,4(26),6(25),7,23,27-hexaene-39-carboxylate Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
119400-91-8 (methyl (1R,13R,14R,17S,22R,30S,33R,34E,39R)-34-ethylidene-17-[(1R)-1-hydroxyethyl]-9,29-dimethyl-15-oxo-5,16-dioxa-9,19,29,36-tetraazaundecacyclo[31.5.1.01,30.02,28.04,26.06,25.08,23.010,22.013,17.014,22.030,36]nonatriaconta-2,4(26),6(25),7,23,27-hexaene-39-carboxylate) Related Products
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