Also known as:
182201-71-4, R26sq6hnd4, Schembl22832522, G75960, 6,16-(epithiopropanoxymethano)-7,13-imino-12h-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile, 5-(acetyloxy)-20-amino-6,6a,7,13,14,16-hexahydro-9-methoxy-8-(methoxymethoxy)-4,10,23-trimethyl-19-oxo-, (6r,6ar,7r,13s,14r,16r,20r)-
Molecular Formula
C33H38N4O9S
Molecular Weight
666.7 g/mol
InChI Key
DMRDPMJUYLBTBN-HUSLUMQMSA-N
2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(1R,2R,3R,11S,12R,14R,26R)-26-amino-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
2.1.2 InChI
InChI=1S/C33H38N4O9S/c1-14-7-17-8-19-20(9-34)37-21-10-42-33(39)18(35)11-47-32(24-23(21)31-29(44-13-45-31)15(2)28(24)46-16(3)38)26(37)25(36(19)4)22(17)30(27(14)41-6)43-12-40-5/h7,18-21,25-26,32H,8,10-13,35H2,1-6H3/t18-,19-,20-,21-,25+,26+,32+/m0/s1
2.1.3 InChI Key
DMRDPMJUYLBTBN-HUSLUMQMSA-N
2.2 Other Identifiers
2.2.1 UNII
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms
1. 182201-71-4
2. R26sq6hnd4
3. Schembl22832522
4. G75960
5. 6,16-(epithiopropanoxymethano)-7,13-imino-12h-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile, 5-(acetyloxy)-20-amino-6,6a,7,13,14,16-hexahydro-9-methoxy-8-(methoxymethoxy)-4,10,23-trimethyl-19-oxo-, (6r,6ar,7r,13s,14r,16r,20r)-
2.4 Create Date
3 Chemical and Physical Properties
| Molecular Weight |
666.7 g/mol |
| Molecular Formula |
C33H38N4O9S
|
| XLogP3 | 2.4 |
|---|
| Hydrogen Bond Donor Count | 1 |
|---|
| Hydrogen Bond Acceptor Count | 14 |
|---|
| Rotatable Bond Count | 6 |
|---|
| Exact Mass | Da |
|---|
| Monoisotopic Mass | Da |
|---|
| Topological Polar Surface Area | 180 |
|---|
| Heavy Atom Count | 47 |
|---|
| Formal Charge | 0 |
|---|
| Complexity | 1250 |
|---|
| Isotope Atom Count | 0 |
|---|
| Defined Atom Stereocenter Count | 7 |
|---|
| Undefined Atom Stereocenter Count | 0 |
|---|
| Defined Bond Stereocenter Count | 0 |
|---|
| Undefined Bond Stereocenter Count | 0 |
|---|
| Covalently Bonded Unit Count | 1 |
|---|
