(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbamimidothioate;4-methylbenzenesulfonic acid

HCID 276191

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Basic information

CAS: 3473-52-7
Standard SMILES: CC(=O)C1CCC2C3CC=C4CC(SC(=N)N)CCC4(C)C3CCC12C.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: WGDGAFGEBJZMBJ-UHFFFAOYSA-N
Molecular formula: C29H42N2O4S2
Average molar mass: 546.8 g/mol
Monoisotopic mass: 546.25860017

Names & identifiers

Preferred name: (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbamimidothioate;4-methylbenzenesulfonic acid
IUPAC: (17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbamimidothioate;4-methylbenzenesulfonic acid

Names & synonyms

MLS0027073053473-52-7NSC123477CHEMBL1898779DTXSID40956214NSC-123477SMR0015746974-Methylbenzene-1-sulfonic acid--20-oxopregn-5-en-3-yl carbamimidothioate (1/1)

Database identifiers

CAS: 3473-52-7
PubChem CID: 276191
DTXSID: DTXSID40956214
ChEMBL: CHEMBL1898779

Properties

Computed structural properties

Topological polar surface area: 155 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 37
Formal charge: 0
Complexity: 865

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