ISDA: 9VTU

A1ETN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ETN

IUPAC Name: N-(1-adamantyl)-2-[4-[[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]sulfonyl-[2,2,2-tris(fluoranyl)ethyl]amino]phenoxy]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(COc1ccc(NS(=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(c2ccccc2)=C3c2ccccc2)cc1)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2

InChI: InChI=1S/C36H38N2O5S/c39-32(37-36-19-23-15-24(20-36)17-25(16-23)21-36)22-42-29-13-11-28(12-14-29)38-44(40,41)31-18-30-33(26-7-3-1-4-8-26)34(35(31)43-30)27-9-5-2-6-10-27/h1-14,23-25,30-31,35,38H,15-22H2,(H,37,39)/t23-,24+,25-,30-,31+,35+,36-/m0/s1

InChI Key: RDJLYGYYJJXIAK-PVXZVIFASA-N

Physiochemical Descriptor:

Formula: C38 H39 F3 N2 O7 S

Molecular weight: 724.786

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 12

Heavy Atoms: 51

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(1-adamantyl)-2-[4-[[(1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]sulfonyl-[2,2,2-tris(fluoranyl)ethyl]amino]phenoxy]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C38H39F3N2O7S/c39-38(40,41)21-43(27-5-11-30(12-6-27)49-20-33(46)42-37-17-22-13-23(18-37)15-24(14-22)19-37)51(47,48)32-16-31-34(25-1-7-28(44)8-2-25)35(36(32)50-31)26-3-9-29(45)10-4-26/h1-12,22-24,31-32,36,44-45H,13-21H2,(H,42,46)/t22-,23+,24-,31-,32+,36+,37-/m0/s1
InChIKey	InChI	1.06	FKNUMDLBJUEXMT-RUWWCLNRSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCC(=O)NC56CC7CC(CC(C7)C5)C6)cc4)c8ccc(O)cc8
SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCC(=O)NC56CC7CC(CC(C7)C5)C6)cc4)c8ccc(O)cc8
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCC(=O)NC56CC7CC(C5)CC(C7)C6)c8ccc(cc8)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCC(=O)NC56CC7CC(C5)CC(C7)C6)c8ccc(cc8)O)O

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