Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-[(1S)-1-methylethyl]-5′-(1-methylpropyl)-, (5′α,10α)-, monomethanesulfonate (salt)
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![Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-[(1S)-1-methylethyl]-5′-(1-methylpropyl)-, (5′α,10α)-, monomethanesulfonate (salt) structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/acc69357946040efbd896deb61c476a5.png "Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-[(1S)-1-methylethyl]-5′-(1-methylpropyl)-, (5′α,10α)-, monomethanesulfonate (salt)")
Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-[(1S)-1-methylethyl]-5′-(1-methylpropyl)-, (5′α,10α)-, monomethanesulfonate (salt)
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CAS No:
65914-79-6
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Formula:
C32H43N5O5.CH4O3S
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Chemical Name:
Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-[(1S)-1-methylethyl]-5′-(1-methylpropyl)-, (5′α,10α)-, monomethanesulfonate (salt)
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Synonyms:
Ergotaman-3′,6′,18-trione,9,10-dihydro-12′-hydroxy-2′-[(1S)-1-methylethyl]-5′-(1-methylpropyl)-,(5′α,10α)-,monomethanesulfonate (salt);Ergotaman-3′,6′,18-trione,9,10-dihydro-12′-hydroxy-2′-(1-methylethyl)-5′-(1-methylpropyl)-,[5′α(S),10α]-,monomethanesulfonate (salt);Dihydro-β-ergocryptine mesylate;Dihydro-β-ergokryptine mesylate;9,10-Dihydro-β-ergocryptine mesylate;9,10-Dihydro-β-ergocryptine methanesulfonate;68432-56-4;736144-70-0
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CAS No:
Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-[(1S)-1-methylethyl]-5′-(1-methylpropyl)-, (5′α,10α)-, monomethanesulfonate (salt) Basic Attributes
673.81998
673.31453465 g/mol
265-975-9
79Y4U49I29
Safety Information
III
6.1(b)
1544
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Computed Properties
Molecular Weight:673.8
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:5
Exact Mass:673.31453465
Monoisotopic Mass:673.31453465
Topological Polar Surface Area:181
Heavy Atom Count:47
Complexity:1230
Defined Atom Stereocenter Count:8
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes
Learn More Other Chemicals
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Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'-alpha)-, monomethanesulfonate (salt)
2624-03-5
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Ergotamine, monomethanesulfonate (1:1) (salt)
6045-59-6
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Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-(1-methylethyl)-5′-(phenylmethyl)-, (5′α), phosphate (salt)
6424-36-8
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Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α,10α)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) Formula
5989-77-5
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Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-(1-methylethyl)-5′-(2-methylpropyl)-, (5′α)-, phosphate (salt) Formula
6045-63-2
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Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-, (2Z)-2-butenedioate (1:1) (salt) Formula
61498-90-6
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Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-(1-methylethyl)-5′-(phenylmethyl)-, (5′α)-, methanesulfonate (salt) Structure
57884-92-1
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Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′,5′-bis(1-methylethyl)-, (5′α,10α)-, methanesulfonate (1:1) Structure
14271-04-6
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