Also known as:
123492-25-1, Unii-wn2e3jxj67, Wn2e3jxj67, 3,12-epoxy-12h-pyrano(4,3-j)-1,2-benzodioxepin, 10-ethoxydecahydro-3,6,9-trimethyl-, (3r-(3-alpha,5a-beta,6-beta,8a-beta,9-alpha,10-alpha,12-beta,12ar*))-, mixt. with (3r-(3-alpha,5a-beta,6-beta,8a-beta,9-alpha,10-beta,12-beta,12ar*))-10-ethoxydecahydro-3,6,9-trimethyl-3,12-epoxy-12h-pyrano(4,3-j)-1,2-benzodioxepin
Molecular Formula
C34H56O10
Molecular Weight
624.8 g/mol
InChI Key
SBUYPKULKMMDBZ-UTBHOMIWSA-N
2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1S,4S,5R,8S,9R,10R,12R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1S,4S,5R,8S,9R,10S,12R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
2.1.2 InChI
InChI=1S/2C17H28O5/c2*1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h2*10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16+,17?;10-,11-,12+,13+,14-,15-,16+,17?/m11/s1
2.1.3 InChI Key
SBUYPKULKMMDBZ-UTBHOMIWSA-N
2.1.4 Canonical SMILES
CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C.CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C
2.1.5 Isomeric SMILES
CCO[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3C24[C@H](O1)O[C@](CC3)(OO4)C)C)C.CCO[C@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3C24[C@H](O1)O[C@](CC3)(OO4)C)C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms
1. 123492-25-1
2. Unii-wn2e3jxj67
3. Wn2e3jxj67
4. 3,12-epoxy-12h-pyrano(4,3-j)-1,2-benzodioxepin, 10-ethoxydecahydro-3,6,9-trimethyl-, (3r-(3-alpha,5a-beta,6-beta,8a-beta,9-alpha,10-alpha,12-beta,12ar*))-, Mixt. With (3r-(3-alpha,5a-beta,6-beta,8a-beta,9-alpha,10-beta,12-beta,12ar*))-10-ethoxydecahydro-3,6,9-trimethyl-3,12-epoxy-12h-pyrano(4,3-j)-1,2-benzodioxepin
2.3 Create Date
3 Chemical and Physical Properties
| Molecular Weight |
624.8 g/mol |
| Molecular Formula |
C34H56O10
|
| Hydrogen Bond Donor Count | 0 |
|---|
| Hydrogen Bond Acceptor Count | 10 |
|---|
| Rotatable Bond Count | 4 |
|---|
| Exact Mass | 624.38734798 g/mol |
|---|
| Monoisotopic Mass | 624.38734798 g/mol |
|---|
| Topological Polar Surface Area | 92.3 Ų |
|---|
| Heavy Atom Count | 44 |
|---|
| Formal Charge | 0 |
|---|
| Complexity | 443 |
|---|
| Isotope Atom Count | 0 |
|---|
| Defined Atom Stereocenter Count | 14 |
|---|
| Undefined Atom Stereocenter Count | 2 |
|---|
| Defined Bond Stereocenter Count | 0 |
|---|
| Undefined Bond Stereocenter Count | 0 |
|---|
| Covalently Bonded Unit Count | 2 |
|---|
