Structural Complex
Chemical ID: A1CXH
IUPAC Name: (1R,2R,4aR,8R,8aR)-8-[(3S,5R)-5-(3-hydroxypropyl)-2,4-dioxopyrrolidin-3-yl]-3,8-dimethyl-2-propyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CNC(=O)[C@H]1C1CCC[C@@H]2C=CCC[C@H]12
InChI: InChI=1S/C14H19NO2/c16-12-8-15-14(17)13(12)11-7-3-5-9-4-1-2-6-10(9)11/h1,4,9-11,13H,2-3,5-8H2,(H,15,17)/t9-,10-,11+,13-/m0/s1
InChI Key: UTMWVRJYELSUIJ-KQXIARHKSA-N
Physiochemical Descriptor:
Formula: C23 H35 N O4
Molecular weight: 389.528
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 11
Heavy Atoms: 28
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1R,2R,4aR,8R,8aR)-8-[(3S,5R)-5-(3-hydroxypropyl)-2,4-dioxopyrrolidin-3-yl]-3,8-dimethyl-2-propyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
OpenEye OEToolkits 3.1.0.0 (1~{R},2~{R},4~{a}~{R},8~{R},8~{a}~{R})-8-[(3~{S},5~{R})-2,4-bis(oxidanylidene)-5-(3-oxidanylpropyl)pyrrolidin-3-yl]-3,8-dimethyl-2-propyl-2,4~{a},5,6,7,8~{a}-hexahydro-1~{H}-naphthalene-1-carbaldehyde
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 OCCCC1NC(=O)C(C1=O)C1(C)CCCC2C=C(C)C(CCC)C(C=O)C21
InChI InChI 1.06 InChI=1S/C23H35NO4/c1-4-7-16-14(2)12-15-8-5-10-23(3,19(15)17(16)13-26)20-21(27)18(9-6-11-25)24-22(20)28/h12-13,15-20,25H,4-11H2,1-3H3,(H,24,28)/t15-,16+,17-,18-,19-,20+,23-/m1/s1
InChIKey InChI 1.06 TXBIWUNNTHOXGR-MOYIJAONSA-N
SMILES_CANONICAL CACTVS 3.385 CCC[C@@H]1[C@@H](C=O)[C@H]2[C@H](CCC[C@@]2(C)[C@@H]3C(=O)N[C@H](CCCO)C3=O)C=C1C
SMILES CACTVS 3.385 CCC[CH]1[CH](C=O)[CH]2[CH](CCC[C]2(C)[CH]3C(=O)N[CH](CCCO)C3=O)C=C1C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCC[C@@H]1[C@H]([C@H]2[C@H](CCC[C@@]2(C)[C@H]3C(=O)[C@H](NC3=O)CCCO)C=C1C)C=O
SMILES OpenEye OEToolkits 3.1.0.0 CCCC1C(C2C(CCCC2(C)C3C(=O)C(NC3=O)CCCO)C=C1C)C=O
Feedback Form
Name
Email
Institute
Feedback