Also known as:
92999-93-4, Dtxsid201347912, 7,11-methano-5h-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2ar-(2aalpha,4beta,4aalpha,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-
Molecular Formula
C29H36O10
Molecular Weight
544.6 g/mol
InChI Key
YWLXLRUDGLRYDR-NLQSSOKFSA-N
2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
2.1.2 InChI
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22?,24-,27-,28-,29+/m0/s1
2.1.3 InChI Key
YWLXLRUDGLRYDR-NLQSSOKFSA-N
2.1.4 Canonical SMILES
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
2.1.5 Isomeric SMILES
CC1=C2[C@H](C(=O)[C@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms
1. 92999-93-4
2. Dtxsid201347912
3. 7,11-methano-5h-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2ar-(2aalpha,4beta,4aalpha,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-
2.3 Create Date
3 Chemical and Physical Properties
| Molecular Weight |
544.6 g/mol |
| Molecular Formula |
C29H36O10
|
| XLogP3 | 0.6 |
|---|
| Hydrogen Bond Donor Count | 4 |
|---|
| Hydrogen Bond Acceptor Count | 10 |
|---|
| Rotatable Bond Count | 5 |
|---|
| Exact Mass | 544.23084734 g/mol |
|---|
| Monoisotopic Mass | 544.23084734 g/mol |
|---|
| Topological Polar Surface Area | 160 Ų |
|---|
| Heavy Atom Count | 39 |
|---|
| Formal Charge | 0 |
|---|
| Complexity | 1090 |
|---|
| Isotope Atom Count | 0 |
|---|
| Defined Atom Stereocenter Count | 8 |
|---|
| Undefined Atom Stereocenter Count | 1 |
|---|
| Defined Bond Stereocenter Count | 0 |
|---|
| Undefined Bond Stereocenter Count | 0 |
|---|
| Covalently Bonded Unit Count | 1 |
|---|
