[(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate

C26H31NO7S — CID 93286436

IUPAC[(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate
SMILESCOc1cc2c(cc1OC)[C@]13CC[C@@H](OC)C[C@@H]1[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)N3CC2
InChIInChI=1S/C26H31NO7S/c1-16-5-7-19(8-6-16)35(29,30)34-24-21-14-18(31-2)9-11-26(21)20-15-23(33-4)22(32-3)13-17(20)10-12-27(26)25(24)28/h5-8,13,15,18,21,24H,9-12,14H2,1-4H3/t18-,21-,24+,26-/m1/s1
InChIKeyPCLCSPLUZXKIGE-JZQMGXOISA-N
MW501.60 g/mol
LogP3.20
Rot. Bonds6

About [(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate

[(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate (PubChem CID 93286436) has the molecular formula C26H31NO7S and a molecular weight of 501.60 g/mol. Its IUPAC name is [(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate
PubChem CID93286436
Molecular FormulaC26H31NO7S
Molecular Weight501.60 g/mol
Exact Mass501.18
IUPAC Name[(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate
SMILESCOc1cc2c(cc1OC)[C@]13CC[C@@H](OC)C[C@@H]1[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)N3CC2
InChIInChI=1S/C26H31NO7S/c1-16-5-7-19(8-6-16)35(29,30)34-24-21-14-18(31-2)9-11-26(21)20-15-23(33-4)22(32-3)13-17(20)10-12-27(26)25(24)28/h5-8,13,15,18,21,24H,9-12,14H2,1-4H3/t18-,21-,24+,26-/m1/s1
InChIKeyPCLCSPLUZXKIGE-JZQMGXOISA-N
XLogP3.20
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
4,5,16,17-tetramethoxy-12,24-diphenyl-10,12,22,24-tetrazahexacyclo[11.11.0.01,10.02,7.013,22.014,19]tetracosa-2,4,6,14,16,18-hexaene-11,23-dione
CID 101079633
[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane
CID 161470733
[(3R,5S,8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 25424941
[(3S,5S,8R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 169443992
(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate
CID 72756933
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
[(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate
CID 54481886
(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
CID 11808847
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(1R,10R,12R)-4,5,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-triene
CID 162892215

Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate (CID 93286436) is [(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate is COc1cc2c(cc1OC)[C@]13CC[C@@H](OC)C[C@@H]1[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)N3CC2.
What is the InChIKey of [(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate?
The InChIKey is PCLCSPLUZXKIGE-JZQMGXOISA-N. The full InChI is InChI=1S/C26H31NO7S/c1-16-5-7-19(8-6-16)35(29,30)34-24-21-14-18(31-2)9-11-26(21)20-15-23(33-4)22(32-3)13-17(20)10-12-27(26)25(24)28/h5-8,13,15,18,21,24H,9-12,14H2,1-4H3/t18-,21-,24+,26-/m1/s1.
What are the key properties of [(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate?
[(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate has a molecular weight of 501.60 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 93286436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).