ISDA: 7LAD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XRD

IUPAC Name: Clobetasol propionate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=CC2C(=C1)CC[C@@H]1C2CCC2CCC[C@H]21

InChI: InChI=1S/C17H22O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h6,9-11,14-17H,1-5,7-8H2/t11-,14+,15-,16-,17+/m0/s1

InChI Key: AZRKGEOPFCFNMW-MDBLMMRSSA-N

Physiochemical Descriptor:

Formula: C25 H32 Cl F O5

Molecular weight: 466.970

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
OpenEye OEToolkits	2.0.7	[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-17-(2-chloranylethanoyl)-9-fluoranyl-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1=CC(C=C3C1(C)C2(C(CC4(C(C2CC3)CC(C4(OC(CC)=O)C(CCl)=O)C)C)O)F)=O
InChI	InChI	1.03	InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
InChIKey	InChI	1.03	CBGUOGMQLZIXBE-XGQKBEPLSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl
SMILES	CACTVS	3.385	CCC(=O)O[C]1([CH](C)C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]12C)C(=O)CCl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl

Chemical Database Mapping