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CAS 182201-71-4

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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

FDA UNII

R26SQ6HND4

1 2D Structure

CAS 182201-71-4

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

R26SQ6HND4

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

2021-01-30

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₃₈N₄O₉S
Molecular Weight	666.7 g/mol
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