(1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol

C26H34N2O6 — CID 71450397

IUPAC(1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@@H](OC1(C)C)C(C)(C)O[C@H]32
InChIInChI=1S/C26H34N2O6/c1-22(2)19-28-20(23(3,4)32-19)34-25(21(28)33-22)8-9-26(30)15-12-13-6-7-14(29)17-16(13)24(26,18(25)31-17)10-11-27(15)5/h6-7,15,18-21,29-30H,8-12H2,1-5H3/t15-,18-,19+,20+,21+,24+,25+,26-/m1/s1
InChIKeyQTQGYSVCGUESKY-LSJMZEFISA-N
MW470.57 g/mol
LogP1.84
Rot. Bonds

About (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol

(1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol (PubChem CID 71450397) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol.

Molecular Properties

Compound Name(1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol
PubChem CID71450397
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name(1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@@H](OC1(C)C)C(C)(C)O[C@H]32
InChIInChI=1S/C26H34N2O6/c1-22(2)19-28-20(23(3,4)32-19)34-25(21(28)33-22)8-9-26(30)15-12-13-6-7-14(29)17-16(13)24(26,18(25)31-17)10-11-27(15)5/h6-7,15,18-21,29-30H,8-12H2,1-5H3/t15-,18-,19+,20+,21+,24+,25+,26-/m1/s1
InChIKeyQTQGYSVCGUESKY-LSJMZEFISA-N
XLogP1.84
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol with MolForge

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Related Compounds

(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484
(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 5463858
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547
(1S,2S,6R,14R,15R,18R,19R)-5,17,17,18-tetramethyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11-trien-11-ol
CID 100986400
(4aS,7aR)-7-amino-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 145145877
(7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 5479908
(4aS,7aR)-3-methyl-7-(propan-2-ylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 146231490
(4aS,7S,7aR,12bS)-3-methyl-7-(propan-2-ylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 140898045
(1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol
CID 15967563
(1R,2S,6R,14R,15R,16R)-11,15-dihydroxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid
CID 124902177

Frequently Asked Questions

What is the IUPAC name of (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol?
The IUPAC name of (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol (CID 71450397) is (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol.
What is the SMILES notation for (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol?
The canonical SMILES for (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@@H](OC1(C)C)C(C)(C)O[C@H]32.
What is the InChIKey of (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol?
The InChIKey is QTQGYSVCGUESKY-LSJMZEFISA-N. The full InChI is InChI=1S/C26H34N2O6/c1-22(2)19-28-20(23(3,4)32-19)34-25(21(28)33-22)8-9-26(30)15-12-13-6-7-14(29)17-16(13)24(26,18(25)31-17)10-11-27(15)5/h6-7,15,18-21,29-30H,8-12H2,1-5H3/t15-,18-,19+,20+,21+,24+,25+,26-/m1/s1.
What are the key properties of (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol?
(1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol has a molecular weight of 470.57 g/mol, XLogP of 1.84, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol is sourced from PubChem (CID 71450397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).