Org 7684

HCID 128704

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Basic information

CAS: 104884-91-5
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)C2)CCCCC1.[Br-]
InChIKey: AEIJWTZQBCTTFW-YLWCDYKMSA-M
Molecular formula: C34H57BrN2O2
Average molar mass: 605.7 g/mol
Monoisotopic mass: 604.36034

Overview

structure given in first source

Names & identifiers

Preferred name: Org 7684
IUPAC: [(2S,3S,5S,10S,13R,16S)-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-3-yl] acetate bromide

Names & synonyms

Org 7684Org-7684104884-91-5RefChem:168487SCHEMBL1650340DTXSID40909260[(2S,3S,5S,10S,13R,16S)-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-3-yl] acetate;bromidePiperidinium, 1-((2beta,3alpha,5alpha,16beta)-3-(acetyloxy)-2-(1-piperidinyl)androstan-16-yl)-1-(2-propenyl)-, bromide(8xi,9xi,14xi)-3alpha-(Acetyloxy)-2beta-(piperidin-1-yl)-16beta-[1-(prop-2-en-1-yl)piperidin-1-ium-1-yl]-5alpha-androstane bromide3-(Acetyloxy)-2-(piperidin-1-yl)-16-[1-(prop-2-en-1-yl)piperidin-1-ium-1-yl]androstane bromide

Database identifiers

CAS: 104884-91-5
PubChem CID: 128704
DTXSID: DTXSID40909260

Properties

Computed structural properties

Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 39
Formal charge: 0
Complexity: 876

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Compound notes

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