Cas no 119766-89-1 (Cevane-3,6,16-triol, (3b,5a,6b,16b)- (9CI))
119766-89-1 structure
Product Name:Cevane-3,6,16-triol, (3b,5a,6b,16b)- (9CI)
CAS No:119766-89-1
MF:C27H45NO3
MW:431.651108503342
CID:227396
Update Time:2024-03-01
Cevane-3,6,16-triol, (3b,5a,6b,16b)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Cevane-3,6,16-triol, (3b,5a,6b,16b)- (9CI)
- (-)-Delafrine
- Benzo[7,8]fluoreno[2,1-b]quinolizine,cevane-3,6,16-triol deriv.
- Delafrine
- Cevane-3,6,16-triol, (3β,5α,6β,16β)- (9CI)
-
- Inchi： 1S/C27H45NO3/c1-14-4-5-23-15(2)26-20(13-28(23)12-14)17-9-21-19(18(17)10-25(26)31)11-24(30)22-8-16(29)6-7-27(21,22)3/h14-26,29-31H,4-13H2,1-3H3/t14-,15-,16-,17+,18+,19-,20-,21-,22+,23-,24+,25-,26+,27+/m0/s1
- InChI Key： DRFSPDBMXZHMAP-YHIXLZKYSA-N
- SMILES： [C@@H]1(O)C[C@]2([C@](C)(CC1)[C@]1([H])[C@]([H])([C@]3([C@](C1)([H])[C@]1([C@]([C@H]([C@]4(N(C1)C[C@@H](C)CC4)[H])C)([H])[C@@H](O)C3)[H])[H])C[C@H]2O)[H]
Computed Properties
- Exact Mass: 272.08309
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 31
- XLogP3: 3.882
Experimental Properties
- Density: 1.18±0.1 g/cm3(Predicted)
- Melting Point: 269-272 °C
- Boiling Point: 572.2±50.0 °C(Predicted)
- PSA: 52.54
- pka: 14.74±0.70(Predicted)
Cevane-3,6,16-triol, (3b,5a,6b,16b)- (9CI) Related Literature
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
Related Categories
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cerveratrum-type alkaloids
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Cerveratrum-type alkaloids
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