ISDA: 9Q6V

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CQ5

IUPAC Name: (3aS,4R,5S,6S,8R,9R,9aR,10R)-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-6-[2-(4-phenyl-1H-1,2,3-triazol-1-yl)ethyl]decahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC[C@@]23CCCC(CCC(CCn4cc(-c5ccccc5)nn4)CC2)[C@H]13

InChI: InChI=1S/C24H31N3O/c28-22-11-15-24-13-4-7-20(23(22)24)9-8-18(10-14-24)12-16-27-17-21(25-26-27)19-5-2-1-3-6-19/h1-3,5-6,17-18,20,23H,4,7-16H2/t18-,20-,23+,24+/m0/s1

InChI Key: LXFJNQWHTVKJOR-FOZDKVSISA-N

Physiochemical Descriptor:

Formula: C36 H54 N4 O4 S

Molecular weight: 638.903

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 1

Rotatable Bonds: 19

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3aS,4R,5S,6S,8R,9R,9aR,10R)-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-6-[2-(4-phenyl-1H-1,2,3-triazol-1-yl)ethyl]decahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate
OpenEye OEToolkits	3.1.0.0	[(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-2,4,7,14-tetramethyl-3-oxidanyl-9-oxidanylidene-4-[2-(4-phenyl-1,2,3-triazol-1-yl)ethyl]-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCN(CC)CCSCC(=O)OC1CC(C)(CCn2cc(nn2)c2ccccc2)C(O)C(C)C23CCC(=O)C3C1(C)C(C)CC2
InChI	InChI	1.06	InChI=1S/C36H54N4O4S/c1-7-39(8-2)20-21-45-24-31(42)44-30-22-34(5,18-19-40-23-28(37-38-40)27-12-10-9-11-13-27)33(43)26(4)36-16-14-25(3)35(30,6)32(36)29(41)15-17-36/h9-13,23,25-26,30,32-33,43H,7-8,14-22,24H2,1-6H3/t25-,26+,30-,32+,33+,34+,35+,36+/m1/s1
InChIKey	InChI	1.06	IFFODWVXZODMJM-OLENYWHJSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)CCSCC(=O)O[C@@H]1C[C@](C)(CCn2cc(nn2)c3ccccc3)[C@@H](O)[C@H](C)[C@@]45CC[C@@H](C)[C@]1(C)[C@@H]4C(=O)CC5
SMILES	CACTVS	3.385	CCN(CC)CCSCC(=O)O[CH]1C[C](C)(CCn2cc(nn2)c3ccccc3)[CH](O)[CH](C)[C]45CC[CH](C)[C]1(C)[CH]4C(=O)CC5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCN(CC)CCSCC(=O)O[C@@H]1C[C@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)CCn4cc(nn4)c5ccccc5
SMILES	OpenEye OEToolkits	3.1.0.0	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)CCn4cc(nn4)c5ccccc5

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