Cas no 162898-22-8 (3,4-Seco-4(23),8-multifloradiene-3,29-dioic acid)
162898-22-8 structure
Product Name:3,4-Seco-4(23),8-multifloradiene-3,29-dioic acid
CAS No:162898-22-8
MF:C30H46O4
MW:470.683849811554
CID:2019243
PubChem ID:78101312
Update Time:2025-04-21
3,4-Seco-4(23),8-multifloradiene-3,29-dioic acid Chemical and Physical Properties
Names and Identifiers
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- 3,4-Seco-4(23),8-multifloradiene-3,29-dioic acid
- koetjapic acid
- Secobryononic acid
- DTXSID601099468
- (1S,2S,4bS,6aS,9R,10aR,10bS)-9-Carboxy-1,2,3,4,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1,4b,6a,9,10b-pentamethyl-2-(1-methylethenyl)-1-chrysenepropanoic acid
- 162898-22-8
- (3R,4aR,4bS,7S,8S,10bS,12aS)-7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,5,6,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid
-
- Inchi： 1S/C30H46O4/c1-19(2)20-8-9-22-21(28(20,5)12-11-24(31)32)10-13-30(7)23-18-27(4,25(33)34)15-14-26(23,3)16-17-29(22,30)6/h20,23H,1,8-18H2,2-7H3,(H,31,32)(H,33,34)
- InChI Key： GVBMRRFNKPJHKN-UHFFFAOYSA-N
- SMILES： OC(C1(C)CCC2(C)CCC3(C)C4CCC(C(=C)C)C(C)(CCC(=O)O)C=4CCC3(C)C2C1)=O
Computed Properties
- Exact Mass: 470.33960994g/mol
- Monoisotopic Mass: 470.33960994g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 34
- Rotatable Bond Count: 5
- Complexity: 948
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 7
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 7.3
- Topological Polar Surface Area: 74.6?2
3,4-Seco-4(23),8-multifloradiene-3,29-dioic acid Related Literature
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Daniel Messmer,Stefan Salentinig,Jakob Heier Nanoscale, 2019,11, 6929-6938
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
162898-22-8 (3,4-Seco-4(23),8-multifloradiene-3,29-dioic acid) Related Products
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