1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hex-5-enyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

2.1.2 InChI

InChI=1S/C29H37ClN2O5S/c1-5-7-8-9-16-37-28(36)22-21-17-19(4)29(38-21)23(22)26(34)32(14-15-33)25(29)27(35)31(13-6-2)24-18(3)11-10-12-20(24)30/h5-6,10-12,19,21-23,25,33H,1-2,7-9,13-17H2,3-4H3/t19?,21-,22+,23+,25?,29?/m1/s1

2.1.3 InChI Key

IGJWJAWBCRSTBR-RKCGHBJKSA-N

2.1.4 Canonical SMILES

CC1CC2C(C3C1(S2)C(N(C3=O)CCO)C(=O)N(CC=C)C4=C(C=CC=C4Cl)C)C(=O)OCCCCC=C

2.1.5 Isomeric SMILES

CC1C[C@@H]2[C@@H]([C@@H]3C1(S2)C(N(C3=O)CCO)C(=O)N(CC=C)C4=C(C=CC=C4Cl)C)C(=O)OCCCCC=C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ugim1_043934

2.3 Create Date

2008-02-20

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₇ClN₂O₅S
Molecular Weight	561.1 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Exact Mass	560.2111712 g/mol
Monoisotopic Mass	560.2111712 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	933
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Ugim1_043934

Ugim1_043934

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