ISDA: 9Q6R

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CQ7

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 hydroxyacetate

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: C30 H41 N3 O5

Molecular weight: 523.664

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 12

Heavy Atoms: 38

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 hydroxyacetate
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-oxidanylethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(=O)OC1CC(C)(CCn2cc(nn2)c2ccccc2)C(O)C(C)C23CCC(=O)C3C1(C)C(C)CC2
InChI	InChI	1.06	InChI=1S/C30H41N3O5/c1-19-10-12-30-13-11-23(35)26(30)29(19,4)24(38-25(36)18-34)16-28(3,27(37)20(30)2)14-15-33-17-22(31-32-33)21-8-6-5-7-9-21/h5-9,17,19-20,24,26-27,34,37H,10-16,18H2,1-4H3/t19-,20+,24-,26+,27+,28+,29+,30+/m1/s1
InChIKey	InChI	1.06	NFFCYTBIKKCCJF-MFFDUWTKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@](C)(CCn4cc(nn4)c5ccccc5)[C@@H](O)[C@@H]3C)OC(=O)CO
SMILES	CACTVS	3.385	C[CH]1CC[C]23CCC(=O)[CH]2[C]1(C)[CH](C[C](C)(CCn4cc(nn4)c5ccccc5)[CH](O)[CH]3C)OC(=O)CO
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@]([C@H]([C@@H]3C)O)(C)CCn4cc(nn4)c5ccccc5)OC(=O)CO)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)CCn4cc(nn4)c5ccccc5)OC(=O)CO)C

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