Org 7617

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Basic information

CAS: 120592-89-4
Standard SMILES: C=CC[N+]1([C@H]2CC3C4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)C4CC[C@]3(C)[C@H]2OC(=O)CCC)CCCCC1.[Br-]
InChIKey: ZJTBGJDGVYKEHQ-NKRSKPSUSA-M
Molecular formula: C38H63BrN2O4
Average molar mass: 691.8 g/mol
Monoisotopic mass: 690.39712

Overview

structure given in first source

Names & identifiers

Preferred name: Org 7617
IUPAC: [(2S,3S,5S,10S,13S,16S,17R)-3-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate bromide

Names & synonyms

Org 7617Org-7617120592-89-4Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl)-1-(2-propenyl)-, bromideRefChem:1684851-(3-Acetyloxy-17-(1-oxobutoxy)-2-(1-piperdinyl)androstan-16-yl)-1-(2-propenyl)piperidineDTXSID90923476[(2S,3S,5S,10S,13S,16S,17R)-3-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate;bromide(8xi,9xi,14xi)-3alpha-(Acetyloxy)-17beta-(butanoyloxy)-2beta-(piperidin-1-yl)-16beta-[1-(prop-2-en-1-yl)piperidin-1-ium-1-yl]-5alpha-androstane bromide3-(Acetyloxy)-17-(butanoyloxy)-2-(piperidin-1-yl)-16-[1-(prop-2-en-1-yl)piperidin-1-ium-1-yl]androstane bromide

Database identifiers

CAS: 120592-89-4
PubChem CID: 129226
DTXSID: DTXSID90923476

Properties

Computed structural properties

Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 10
Heavy atoms: 45
Formal charge: 0
Complexity: 1,050

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Compound notes

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