Structural Complex
Chemical ID: A1C9G
IUPAC Name: Paxilline
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1C=C2C3CC[C@H]4Cc5c([nH]c6ccccc56)C4C3CC[C@@H]2OC1
InChI: InChI=1S/C22H23NO2/c24-13-10-17-14-6-5-12-9-18-15-3-1-2-4-19(15)23-22(18)21(12)16(14)7-8-20(17)25-11-13/h1-4,10,12,14,16,20-21,23H,5-9,11H2/t12-,14+,16-,20-,21-/m0/s1
InChI Key: QIGRDAZQZUMFOE-UQUOEYKMSA-N
Physiochemical Descriptor:
Formula: C27 H33 N O4
Molecular weight: 435.555
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 3
Rotatable Bonds: 7
Heavy Atoms: 32
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2R,4bS,6aS,12bS,12cR,14aS)-4b-hydroxy-2-(2-hydroxypropan-2-yl)-12b,12c-dimethyl-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-2H-[1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one
OpenEye OEToolkits 3.1.0.0 (1~{S},2~{R},5~{S},7~{R},11~{S},14~{S})-1,2-dimethyl-11-oxidanyl-7-(2-oxidanylpropan-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17(22),18,20-pentaen-8-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(C)(O)C1OC2CCC3(C)C4(C)c5[NH]c6ccccc6c5CC4CCC3(O)C2=CC1=O
InChI InChI 1.06 InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1
InChIKey InChI 1.06 ACNHBCIZLNNLRS-UBGQALKQSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=CC1=O
SMILES CACTVS 3.385 CC(C)(O)[CH]1O[CH]2CC[C]3(C)[C](O)(CC[CH]4Cc5c([nH]c6ccccc56)[C]34C)C2=CC1=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(c5c(c6ccccc6[nH]5)C4)C)O
SMILES OpenEye OEToolkits 3.1.0.0 CC12CCC3C(=CC(=O)C(O3)C(C)(C)O)C1(CCC4C2(c5c(c6ccccc6[nH]5)C4)C)O
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