Ergocristine

(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

CAS: 511-08-0

Molecular Formula	`C35H39N5O5`
Molecular Weight	609.7 g/mol
LogP	3.0
Topological Polar Surface Area	118.0 A2
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	6
Rotatable Bonds	5
Exact Mass	609.2951
Heavy Atoms	45
Complexity	1270.0

Chemical Identifiers

CAS Number	511-08-0
SMILES	`CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C`
InChIKey	`HEFIYUQVAZFDEE-MKTPKCENSA-N`

📖 Product Overview

Ergocristine (CAS: 511-08-0) is a chemical compound with molecular formula C35H39N5O5 and molecular weight 609.7 g/mol. Its IUPAC systematic name is (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide. LogP 3.0 Topological Polar Surface Area 118.0 A2 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 6 Rotatable Bonds 5 Exact Mass 609.2951 Heavy Atoms 45 Complexity 1270.0 InChI Key: HEFIYUQVAZFDEE-MKTPKCENSA-N. SMILES: CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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