Cas no 61226-73-1 (Brucein Q)
Brucein Q structure
Product Name:Brucein Q
CAS No:61226-73-1
MF:C29H40O18
MW:676.617111206055
CID:524163
Update Time:2024-03-01
Brucein Q Chemical and Physical Properties
Names and Identifiers
-
- Heptonic acid,6-deoxy-6-methyl-, (11b,12a,15b)-13,20-epoxy-1,6,11,12,14-pentahydroxy-21-methoxy-2,16,21-trioxopicras-3-en-15-ylester (9CI)
- 2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran,heptonic acid deriv.
- Bruceine Q
- Picrasane, heptonic acid deriv.
- CID 102276011
- Heptonic acid, 6-deoxy-6-methyl-, (11β,12α,15β)-13,20-epoxy-1,6,11,12,14-pentahydroxy-21-methoxy-2,16,21-trioxopicras-3-en-15-yl ester (9CI)
- Brucein Q
-
- Inchi： 1S/C29H40O18/c1-8-5-10(31)19(38)26(3)11(8)13(33)21-27-7-45-28(25(42)44-4,20(39)17(37)18(26)27)29(27,43)22(24(41)46-21)47-23(40)16(36)15(35)14(34)12(32)9(2)6-30/h5,9,11-22,30,32-39,43H,6-7H2,1-4H3/t9?,11-,12?,13?,14?,15?,16?,17-,18-,19?,20+,21-,22+,26+,27+,28+,29+/m1/s1
- InChI Key： MVKDGDNCVUTTJP-JOGBBCLOSA-N
- SMILES： O1C[C@@]23[C@H]4C([C@H]5C(C)=CC(C([C@]5(C)[C@H]2[C@H]([C@@H]([C@]1(C(=O)OC)[C@@]3([C@H](C(=O)O4)OC(C(C(C(C(C(C)CO)O)O)O)O)=O)O)O)O)O)=O)O
Computed Properties
- Hydrogen Bond Donor Count: 10
- Hydrogen Bond Acceptor Count: 18
- Heavy Atom Count: 47
- Rotatable Bond Count: 10
- Complexity: 1370
- Topological Polar Surface Area: 308
Experimental Properties
- Density: 1.71±0.1 g/cm3(Predicted)
- Boiling Point: 1022.2±65.0 °C(Predicted)
- pka: 9.94±0.70(Predicted)
Brucein Q Related Literature
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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