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

C32H45N2O7S+ — CID 56946779

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
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
InChIInChI=1S/C32H45N2O7S/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/h10-15,25H,9,16-21H2,1-8H3/q+1/b13-12+/t25-,32?,34?/m0/s1
InChIKeyBEURDJWIJMITDJ-VCRXRRCDSA-N
MW601.79 g/mol
LogP6.76
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

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 (PubChem CID 56946779) has the molecular formula C32H45N2O7S+ and a molecular weight of 601.79 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.

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
PubChem CID56946779
Molecular FormulaC32H45N2O7S+
Molecular Weight601.79 g/mol
Exact Mass601.29
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
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
InChIInChI=1S/C32H45N2O7S/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/h10-15,25H,9,16-21H2,1-8H3/q+1/b13-12+/t25-,32?,34?/m0/s1
InChIKeyBEURDJWIJMITDJ-VCRXRRCDSA-N
XLogP6.76
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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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?
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 (CID 56946779) 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.
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?
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 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.
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?
The InChIKey is BEURDJWIJMITDJ-VCRXRRCDSA-N. The full InChI is InChI=1S/C32H45N2O7S/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/h10-15,25H,9,16-21H2,1-8H3/q+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?
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 has a molecular weight of 601.79 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 56946779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).