[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium

C56H52NO3S3+3 — CID 172715474

IUPAC[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium
SMILESOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C(C[S+](c2ccccc2)c2ccccc2)(C[S+](c2ccccc2)c2ccccc2)C[S+](c2ccccc2)c2ccccc2)CC[C@@]341
InChIInChI=1S/C56H51NO3S3/c58-50-33-31-41-37-49-48-32-34-51(59)54-56(48,52(41)53(50)60-54)35-36-57(49)55(38-61(42-19-7-1-8-20-42)43-21-9-2-10-22-43,39-62(44-23-11-3-12-24-44)45-25-13-4-14-26-45)40-63(46-27-15-5-16-28-46)47-29-17-6-18-30-47/h1-34,48-49,51,54,59H,35-40H2/q+2/p+1/t48-,49+,51-,54-,56-/m0/s1
InChIKeyFUNXQSAIDOTZAN-CRHWIPGISA-O
MW883.24 g/mol
LogP10.52
Rot. Bonds13

About [2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium

[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium (PubChem CID 172715474) has the molecular formula C56H52NO3S3+3 and a molecular weight of 883.24 g/mol. Its IUPAC name is [2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium.

Molecular Properties

Compound Name[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium
PubChem CID172715474
Molecular FormulaC56H52NO3S3+3
Molecular Weight883.24 g/mol
Exact Mass882.31
IUPAC Name[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium
SMILESOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C(C[S+](c2ccccc2)c2ccccc2)(C[S+](c2ccccc2)c2ccccc2)C[S+](c2ccccc2)c2ccccc2)CC[C@@]341
InChIInChI=1S/C56H51NO3S3/c58-50-33-31-41-37-49-48-32-34-51(59)54-56(48,52(41)53(50)60-54)35-36-57(49)55(38-61(42-19-7-1-8-20-42)43-21-9-2-10-22-43,39-62(44-23-11-3-12-24-44)45-25-13-4-14-26-45)40-63(46-27-15-5-16-28-46)47-29-17-6-18-30-47/h1-34,48-49,51,54,59H,35-40H2/q+2/p+1/t48-,49+,51-,54-,56-/m0/s1
InChIKeyFUNXQSAIDOTZAN-CRHWIPGISA-O
XLogP10.52
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.24
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium with MolForge

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Related Compounds

(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
(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
(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;trihydrate;hydrochloride
CID 5492889
(4R,4aR,7S,7aR,12bS)-3-[(2S)-butan-2-yl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 90679041
(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde
CID 22810742
3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123743961
(4R,4aR,7S,7aR,12bS)-3-(3-methylbut-2-enyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 15102404
(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;2-hydroxypropanoic acid
CID 25032502
methyl (4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
CID 46782151
(4R,4aR,7S,7aR,12bS)-3-benzyl-9-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10618463

Frequently Asked Questions

What is the IUPAC name of [2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium?
The IUPAC name of [2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium (CID 172715474) is [2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium.
What is the SMILES notation for [2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium?
The canonical SMILES for [2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium is Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C(C[S+](c2ccccc2)c2ccccc2)(C[S+](c2ccccc2)c2ccccc2)C[S+](c2ccccc2)c2ccccc2)CC[C@@]341.
What is the InChIKey of [2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium?
The InChIKey is FUNXQSAIDOTZAN-CRHWIPGISA-O. The full InChI is InChI=1S/C56H51NO3S3/c58-50-33-31-41-37-49-48-32-34-51(59)54-56(48,52(41)53(50)60-54)35-36-57(49)55(38-61(42-19-7-1-8-20-42)43-21-9-2-10-22-43,39-62(44-23-11-3-12-24-44)45-25-13-4-14-26-45)40-63(46-27-15-5-16-28-46)47-29-17-6-18-30-47/h1-34,48-49,51,54,59H,35-40H2/q+2/p+1/t48-,49+,51-,54-,56-/m0/s1.
What are the key properties of [2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium?
[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium has a molecular weight of 883.24 g/mol, XLogP of 10.52, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium is sourced from PubChem (CID 172715474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).