1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(21-amino-7-hydroxy-10,14,16-trimethyl-19-thia-17-azahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-4,15,17,20,22-pentaen-20-yl)-phenylmethanone

2.1.2 InChI

InChI=1S/C32H36N2O2S/c1-17-26-22(25-27(33)29(37-30(25)34-17)28(36)18-7-5-4-6-8-18)16-24-21-10-9-19-15-20(35)11-13-31(19,2)23(21)12-14-32(24,26)3/h4-9,20-21,23-24,35H,10-16,33H2,1-3H3

2.1.3 InChI Key

QBIHXGYLGBTZMN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C2C(=C3C(=C(SC3=N1)C(=O)C4=CC=CC=C4)N)CC5C2(CCC6C5CC=C7C6(CCC(C7)O)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akos024368019

2.3 Create Date

2005-09-14

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₆N₂O₂S
Molecular Weight	512.7 g/mol
XLogP3	7.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	512.24974957 g/mol
Monoisotopic Mass	512.24974957 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	962
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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