 Home > Encyclopedia > [(1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate

[(1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate

[(1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate structure

CAS No:
125187-56-6
Formula:
C34H28N2O8S2
Chemical Name:
[(1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate
Synonyms:
emethallicin A;Emethallicin A;125187-56-6;DTXSID60925043;7,14-Dioxo-12-[(phenylacetyl)oxy]-5,5a,12,12a-tetrahydro-7H,8H,14H,15H-7a,14a-epidithiooxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl hydroxy(phenyl)acetate;Benzeneacetic acid, alpha-hydroxy-, 5,5a,12,12a-tetrahydro-7,14-dioxo-12-((phenylacetyl)oxy)-8H,15H-7a,14a-epidithio-7H,14H-oxepino(3'',4'':4',5')pyrrolo(1',2':4,5)pyrazino(1,2-a)indol-5-yl ester, (5S-(5alpha(S*),5aalpha,7abeta,12alpha,12aalpha,14abeta))-

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[(1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate Basic Attributes

Molecular Weight：

656.7 g/mol

Exact Mass：

656.12870820 g/mol

Characteristics

PSA：

173 Å²

Drug Information

MeSH Entry Terms：

emethallicin A

Computed Properties

Molecular Weight:656.7
XLogP3:2.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:8
Exact Mass:656.12870820
Monoisotopic Mass:656.12870820
Topological Polar Surface Area:173
Heavy Atom Count:46
Complexity:1450
Defined Atom Stereocenter Count:7
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of [(1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate

Basic Attributes
Characteristics
Drug Information
Computed Properties

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