ISDA: 9VCM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UT3

IUPAC Name: (4Z,6E,8S,9S,10R,11R,12R,13R,14R,15S,16S,17Z,22R,23S)-4,8,10,12,14,16,18,22-octamethyl-9,11,13,15,23,26,28-heptakis(oxidanyl)-2-azabicyclo[22.3.1]octacosa-1(27),4,6,17,24(28),25-hexaene-3,19,21-trione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1/C=C\CCCCCCCCC/C=C/C=C\C(=O)Nc2cccc(c2)CCC(=O)C1

InChI: InChI=1S/C27H35NO3/c29-25-17-12-10-8-6-4-2-1-3-5-7-9-11-13-18-27(31)28-24-16-14-15-23(21-24)19-20-26(30)22-25/h9,11-18,21H,1-8,10,19-20,22H2,(H,28,31)/b11-9+,17-12-,18-13-

InChI Key: MWRZMVZQRITIME-DBMGTUKWSA-N

Physiochemical Descriptor:

Formula: C35 H51 N O10

Molecular weight: 645.780

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 8

Rotatable Bonds: 15

Heavy Atoms: 46

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(4~{Z},6~{E},8~{S},9~{S},10~{R},11~{R},12~{R},13~{R},14~{R},15~{S},16~{S},17~{Z},22~{R},23~{S})-4,8,10,12,14,16,18,22-octamethyl-9,11,13,15,23,26,28-heptakis(oxidanyl)-2-azabicyclo[22.3.1]octacosa-1(27),4,6,17,24(28),25-hexaene-3,19,21-trione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C35H51NO10/c1-16-10-9-11-17(2)35(46)36-26-14-24(37)13-25(34(26)45)33(44)20(5)28(39)15-27(38)18(3)12-19(4)30(41)22(7)32(43)23(8)31(42)21(6)29(16)40/h9-14,16,19-23,29-33,37,40-45H,15H2,1-8H3,(H,36,46)/b10-9+,17-11-,18-12-/t16-,19-,20-,21+,22+,23+,29-,30-,31+,32+,33-/m0/s1
InChIKey	InChI	1.06	DCAQDNOEKBBUAJ-BIVYTFGRSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1\C=C\C=C(C)/C(=O)Nc2cc(O)cc([C@@H](O)[C@@H](C)C(=O)CC(=O)\C(=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C)c2O
SMILES	CACTVS	3.385	C[CH]1C=CC=C(C)C(=O)Nc2cc(O)cc([CH](O)[CH](C)C(=O)CC(=O)C(=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH]1O)C)c2O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1/C=C/C=C(\C(=O)Nc2cc(cc(c2O)[C@H]([C@H](C(=O)CC(=O)/C(=C\[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)/C)C)O)O)/C
SMILES	OpenEye OEToolkits	2.0.7	CC1C=CC=C(C(=O)Nc2cc(cc(c2O)C(C(C(=O)CC(=O)C(=CC(C(C(C(C(C(C(C1O)C)O)C)O)C)O)C)C)C)O)O)C

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