bis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid

C49H61N3O12S — CID 173152091

IUPACbis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid
SMILESCCOC(=O)C1(c2ccccc2)CCN(C)CC1.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O=S(=O)(O)O
InChIInChI=1S/2C17H19NO3.C15H21NO2.H2O4S/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;1-5(2,3)4/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;4-8H,3,9-12H2,1-2H3;(H2,1,2,3,4)/t2*10-,11+,13-,16-,17-;;/m00../s1
InChIKeyOUCUCTPEEDPFBX-ITNRJBRESA-N
MW916.10 g/mol
LogP3.96
Rot. Bonds3

About bis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid

bis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid (PubChem CID 173152091) has the molecular formula C49H61N3O12S and a molecular weight of 916.10 g/mol. Its IUPAC name is bis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid.

Molecular Properties

Compound Namebis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid
PubChem CID173152091
Molecular FormulaC49H61N3O12S
Molecular Weight916.10 g/mol
Exact Mass915.40
IUPAC Namebis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid
SMILESCCOC(=O)C1(c2ccccc2)CCN(C)CC1.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O=S(=O)(O)O
InChIInChI=1S/2C17H19NO3.C15H21NO2.H2O4S/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;1-5(2,3)4/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;4-8H,3,9-12H2,1-2H3;(H2,1,2,3,4)/t2*10-,11+,13-,16-,17-;;/m00../s1
InChIKeyOUCUCTPEEDPFBX-ITNRJBRESA-N
XLogP3.96
TPSA210.00 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.10
LogP ≤ 53.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid with MolForge

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Related Compounds

(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate
CID 67671175
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;prop-2-enoic acid
CID 157387761
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-hydroxypropanoic acid
CID 25032502
bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid
CID 78387788
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2-hydroxybenzoic acid
CID 68657332
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 67797563
(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate
CID 23450082
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride
CID 70507709

Frequently Asked Questions

What is the IUPAC name of bis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid?
The IUPAC name of bis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid (CID 173152091) is bis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid.
What is the SMILES notation for bis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid?
The canonical SMILES for bis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid is CCOC(=O)C1(c2ccccc2)CCN(C)CC1.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O=S(=O)(O)O.
What is the InChIKey of bis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid?
The InChIKey is OUCUCTPEEDPFBX-ITNRJBRESA-N. The full InChI is InChI=1S/2C17H19NO3.C15H21NO2.H2O4S/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;1-5(2,3)4/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;4-8H,3,9-12H2,1-2H3;(H2,1,2,3,4)/t2*10-,11+,13-,16-,17-;;/m00../s1.
What are the key properties of bis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid?
bis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid has a molecular weight of 916.10 g/mol, XLogP of 3.96, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid is sourced from PubChem (CID 173152091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).