11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate

C33H45F3N2O10S2 — CID 56946778

IUPAC11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate
SMILESCCSC1(C(=O)OC)CC[C@H]2c3c(c4ccccc4n3C(=O)OC(C)(C)C)CC[N+]21C/C=C/COC(=O)OC(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H45N2O7S.CHF3O3S/c1-9-42-32(27(35)38-8)18-16-25-26-23(22-14-10-11-15-24(22)33(26)28(36)40-30(2,3)4)17-20-34(25,32)19-12-13-21-39-29(37)41-31(5,6)7;2-1(3,4)8(5,6)7/h10-15,25H,9,16-21H2,1-8H3;(H,5,6,7)/q+1;/p-1/b13-12+;/t25-,32?,34?;/m0./s1
InChIKeyGOKUBTASAWMSEP-KIBNIYCPSA-M
MW750.86 g/mol
LogP6.81
Rot. Bonds7

About 11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate

11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate (PubChem CID 56946778) has the molecular formula C33H45F3N2O10S2 and a molecular weight of 750.86 g/mol. Its IUPAC name is 11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Name11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate
PubChem CID56946778
Molecular FormulaC33H45F3N2O10S2
Molecular Weight750.86 g/mol
Exact Mass750.25
IUPAC Name11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate
SMILESCCSC1(C(=O)OC)CC[C@H]2c3c(c4ccccc4n3C(=O)OC(C)(C)C)CC[N+]21C/C=C/COC(=O)OC(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H45N2O7S.CHF3O3S/c1-9-42-32(27(35)38-8)18-16-25-26-23(22-14-10-11-15-24(22)33(26)28(36)40-30(2,3)4)17-20-34(25,32)19-12-13-21-39-29(37)41-31(5,6)7;2-1(3,4)8(5,6)7/h10-15,25H,9,16-21H2,1-8H3;(H,5,6,7)/q+1;/p-1/b13-12+;/t25-,32?,34?;/m0./s1
InChIKeyGOKUBTASAWMSEP-KIBNIYCPSA-M
XLogP6.81
TPSA150.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.86
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate with MolForge

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Related Compounds

11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate
CID 56946779
tert-butyl 1-methyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 102311230
tert-butyl (2S,5R,12bS)-2-tert-butyl-5-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-12-carboxylate
CID 15102329
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626
ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate
CID 101179339
2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate
CID 59052066
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
CID 11395476
3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid
CID 11719134
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid
CID 98044328
tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
CID 11537930
10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate
CID 134952927

Frequently Asked Questions

What is the IUPAC name of 11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate?
The IUPAC name of 11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate (CID 56946778) is 11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate.
What is the SMILES notation for 11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate?
The canonical SMILES for 11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate is CCSC1(C(=O)OC)CC[C@H]2c3c(c4ccccc4n3C(=O)OC(C)(C)C)CC[N+]21C/C=C/COC(=O)OC(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate?
The InChIKey is GOKUBTASAWMSEP-KIBNIYCPSA-M. The full InChI is InChI=1S/C32H45N2O7S.CHF3O3S/c1-9-42-32(27(35)38-8)18-16-25-26-23(22-14-10-11-15-24(22)33(26)28(36)40-30(2,3)4)17-20-34(25,32)19-12-13-21-39-29(37)41-31(5,6)7;2-1(3,4)8(5,6)7/h10-15,25H,9,16-21H2,1-8H3;(H,5,6,7)/q+1;/p-1/b13-12+;/t25-,32?,34?;/m0./s1.
What are the key properties of 11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate?
11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate has a molecular weight of 750.86 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 56946778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).