Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-, (2Z)-2-butenedioate (1:1) (salt)
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Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-, (2Z)-2-butenedioate (1:1) (salt)
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CAS No:
61498-90-6
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Formula:
C33H35N5O5.C4H4O4
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Chemical Name:
Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-, (2Z)-2-butenedioate (1:1) (salt)
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Synonyms:
Ergotaman-3′,6′,18-trione,12′-hydroxy-2′-methyl-5′-(phenylmethyl)-,(5′α)-,(2Z)-2-butenedioate (1:1) (salt);Ergotaman-3′,6′,18-trione,12′-hydroxy-2′-methyl-5′-(phenylmethyl)-,(5′α)-,(Z)-2-butenedioate (1:1) (salt);Indolo[4,3-fg]quinoline,ergotaman-3′,6′,18-trione deriv.;8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine,ergotaman-3′,6′,18-trione deriv.
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CAS No:
Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-, (2Z)-2-butenedioate (1:1) (salt) Basic Attributes
697.73366
697.275
262-822-8
Computed Properties
Molecular Weight:697.7
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:6
Exact Mass:697.27477784
Monoisotopic Mass:697.27477784
Topological Polar Surface Area:193
Heavy Atom Count:51
Complexity:1340
Defined Atom Stereocenter Count:6
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes
Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-, (2Z)-2-butenedioate (1:1) (salt)
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