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CHEMISTRY
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Synopsis

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Chemistry

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Also known as: Rmc-5552, Hy-132168, Cs-0163553

Molecular Formula

C₉₃H₁₃₆N₁₀O₂₄

Molecular Weight

1778.1 g/mol

InChI Key

IUTYTXDIGUNPAA-GKVGALOGSA-N

1 2D Structure

RMC-5552

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

2.1.2 InChI

InChI=1S/C93H136N10O24/c1-59-16-12-11-13-17-60(2)77(113-8)54-71-24-19-65(7)93(112,127-71)86(108)89(109)102-30-15-14-18-73(102)90(110)124-78(55-74(104)61(3)49-64(6)84(107)85(115-10)83(106)63(5)48-59)62(4)50-66-21-25-76(79(52-66)114-9)126-92(111)96-29-33-117-35-37-119-39-41-121-43-45-123-47-46-122-44-42-120-40-38-118-36-34-116-32-28-80(105)101-31-27-68-51-67(20-22-70(68)57-101)56-103-88-81(87(94)97-58-98-88)82(100-103)69-23-26-75-72(53-69)99-91(95)125-75/h11-13,16-17,20,22-23,26,49,51,53,58-59,61-63,65-66,71,73-74,76-79,84-85,104,107,112H,14-15,18-19,21,24-25,27-48,50,52,54-57H2,1-10H3,(H2,95,99)(H,96,111)(H2,94,97,98)/b13-11+,16-12+,60-17+,64-49+/t59-,61-,62-,63-,65-,66+,71+,73+,74-,76-,77+,78+,79-,84-,85+,93-/m1/s1

2.1.3 InChI Key

IUTYTXDIGUNPAA-GKVGALOGSA-N

2.1.4 Canonical SMILES

CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N5CCC6=C(C5)C=CC(=C6)CN7C8=NC=NC(=C8C(=N7)C9=CC1=C(C=C9)OC(=N1)N)N)O)C)C)O)OC)C)C)C)OC

2.1.5 Isomeric SMILES

C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H]([C@@H](C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N5CCC6=C(C5)C=CC(=C6)CN7C8=NC=NC(=C8C(=N7)C9=CC1=C(C=C9)OC(=N1)N)N)O)C)/C)O)OC)C)C)/C)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Rmc-5552

2. Hy-132168

3. Cs-0163553

2.3 Create Date

2022-03-15

3 Chemical and Physical Properties

Molecular Formula	C₉₃H₁₃₆N₁₀O₂₄
Molecular Weight	1778.1 g/mol
XLogP3	7
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	30
Rotatable Bond Count	38
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	433
Heavy Atom Count	127
Formal Charge	0
Complexity	3460
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1