17-Acetamido-5-androsten-3-ol-4-bis(2-chloroethyl)aminophenylacetate

HCID 130633

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Basic information

CAS: 110312-92-0
Standard SMILES: CC(=O)N[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)CC[C@]4(C)C3CC[C@@]21C
InChIKey: OGAQVUGJYFZLEO-KXOMOVGCSA-N
Molecular formula: C33H46Cl2N2O3
Average molar mass: 589.6 g/mol
Monoisotopic mass: 588.2885487

Overview

structure given in first source

Names & identifiers

Preferred name: 17-Acetamido-5-androsten-3-ol-4-bis(2-chloroethyl)aminophenylacetate
IUPAC: [(3S,10R,13S,17S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
English name: 17-acetamido-5-androsten-3-ol-4-bis(2-chloroethyl)aminophenylacetate
Molecular formula: C33H46Cl2N2O3
Molecular weight: 589.64

Names & synonyms

Aabcap110312-92-017-Acetamido-5-androsten-3-ol-4-bis(2-chloroethyl)aminophenylacetateRefChem:79134DTXSID70911578N-{3-[({4-[Bis(2-chloroethyl)amino]phenyl}acetyl)oxy]androst-5-en-17-yl}ethanimidic acidBenzeneacetic acid, 4-(bis(2-chloroethyl)amino)-, (3beta,17beta)-17-(acetylamino)androst-5-en-3-yl esterN-{(8xi,9xi,14xi)-3beta-[({4-[Bis(2-chloroethyl)amino]phenyl}acetyl)oxy]androst-5-en-17beta-yl}ethanimidic acidBenzeneacetic acid, 4-[bis(2-chloroethyl)amino]-, (3β,17β)-17-(acetylamino)androst-5-en-3-yl ester

Database identifiers

CAS: 110312-92-0
PubChem CID: 130633
DTXSID: DTXSID70911578

Properties

Computed structural properties

XLogP: 7
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 10
Heavy atoms: 40
Formal charge: 0
Complexity: 944

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