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CAS 119665-62-2

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: Akos025402359, Ac-8371

Molecular Formula

C₄₉H₉₆N₂O₁₄Si₂

Molecular Weight

993.5 g/mol

InChI Key

SFTHBPKNOPSKEE-JNZBUZBNSA-N

1 2D Structure

CAS 119665-62-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-10-(2-ethoxypropan-2-yloxyimino)-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

2.1.2 InChI

InChI=1S/C49H96N2O14Si2/c1-24-36-49(13,54)41(52)31(5)38(50-65-46(9,10)57-25-2)29(3)27-47(11,55-16)42(62-45-40(63-66(18,19)20)35(51(14)15)26-30(4)58-45)32(6)39(33(7)44(53)60-36)61-37-28-48(12,56-17)43(34(8)59-37)64-67(21,22)23/h29-37,39-43,45,52,54H,24-28H2,1-23H3/b50-38+/t29-,30+,31+,32+,33-,34+,35-,36-,37?,39+,40+,41-,42-,43+,45?,47-,48-,49-/m1/s1

2.1.3 InChI Key

SFTHBPKNOPSKEE-JNZBUZBNSA-N

2.1.4 Canonical SMILES

CCC1C(C(C(C(=NOC(C)(C)OCC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O[Si](C)(C)C)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O[Si](C)(C)C)(C)OC)C)C)O)(C)O

2.1.5 Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OC(C)(C)OCC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2C[C@@]([C@H]([C@@H](O2)C)O[Si](C)(C)C)(C)OC)C)OC3[C@H]([C@@H](C[C@@H](O3)C)N(C)C)O[Si](C)(C)C)(C)OC)C)C)O)(C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akos025402359

2. Ac-8371

2.3 Create Date

2010-05-14

3 Chemical and Physical Properties

Molecular Formula	C₄₉H₉₆N₂O₁₄Si₂
Molecular Weight	993.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	16
Exact Mass	992.64000881 g/mol
Monoisotopic Mass	992.64000881 g/mol
Topological Polar Surface Area	175 Å²
Heavy Atom Count	67
Formal Charge	0
Complexity	1600
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1