Cas no 224789-77-9 (Kaur-16-en-15-one,2,3,6,7,11-pentakis(acetyloxy)-13-hydroxy-, (2b,3b,6a,7b,11b)- (9CI))
224789-77-9 structure
Product Name:Kaur-16-en-15-one,2,3,6,7,11-pentakis(acetyloxy)-13-hydroxy-, (2b,3b,6a,7b,11b)- (9CI)
CAS No:224789-77-9
MF:C30H40O12
MW:592.631410598755
CID:289170
Update Time:2024-03-01
Kaur-16-en-15-one,2,3,6,7,11-pentakis(acetyloxy)-13-hydroxy-, (2b,3b,6a,7b,11b)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Kaur-16-en-15-one,2,3,6,7,11-pentakis(acetyloxy)-13-hydroxy-, (2b,3b,6a,7b,11b)- (9CI)
- GlabcensinS
- Kaur-16-en-15-one, 2,3,6,7,11-pentakis(acetyloxy)-13-hydroxy-, (2β,3β,6α,7β,11β)- (9CI)
- (-)-Glabcensin S
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- Inchi： 1S/C30H40O12/c1-13-24(36)30-12-29(13,37)11-19(38-14(2)31)22(30)28(9)10-20(39-15(3)32)25(41-17(5)34)27(7,8)23(28)21(40-16(4)33)26(30)42-18(6)35/h19-23,25-26,37H,1,10-12H2,2-9H3/t19-,20-,21+,22-,23+,25-,26-,28-,29-,30-/m0/s1
- InChI Key： NVQMITICJWEMPY-NVCMJGCDSA-N
- SMILES： C=C1[C@]2(O)C[C@H](OC(C)=O)[C@]3([C@@]4(C)[C@@]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C2)C1=O)([H])[C@](C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C4)[H]
Computed Properties
- Exact Mass: 272.08309
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 12
- Heavy Atom Count: 42
- XLogP3: 1.812
Experimental Properties
- Density: 1.30±0.1 g/cm3(Predicted)
- Boiling Point: 637.7±55.0 °C(Predicted)
- PSA: 52.54
- pka: 11.81±0.70(Predicted)
Kaur-16-en-15-one,2,3,6,7,11-pentakis(acetyloxy)-13-hydroxy-, (2b,3b,6a,7b,11b)- (9CI) Related Literature
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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