[(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate

C25H36NO6+ — CID 155649486

IUPAC[(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[N+](C)(C(C)OC(=O)OCC)CC3
InChIInChI=1S/C25H36NO6/c1-5-29-23(27)31-17(3)26(4)14-13-25-12-8-7-9-20(25)22(26)15-18-10-11-19(16-21(18)25)32-24(28)30-6-2/h10-11,16-17,20,22H,5-9,12-15H2,1-4H3/q+1/t17?,20-,22+,25+,26?/m1/s1
InChIKeyCTFZREWKETYDNW-KQEZNFQJSA-N
MW446.56 g/mol
LogP4.94
Rot. Bonds5

About [(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate

[(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate (PubChem CID 155649486) has the molecular formula C25H36NO6+ and a molecular weight of 446.56 g/mol. Its IUPAC name is [(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate
PubChem CID155649486
Molecular FormulaC25H36NO6+
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name[(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[N+](C)(C(C)OC(=O)OCC)CC3
InChIInChI=1S/C25H36NO6/c1-5-29-23(27)31-17(3)26(4)14-13-25-12-8-7-9-20(25)22(26)15-18-10-11-19(16-21(18)25)32-24(28)30-6-2/h10-11,16-17,20,22H,5-9,12-15H2,1-4H3/q+1/t17?,20-,22+,25+,26?/m1/s1
InChIKeyCTFZREWKETYDNW-KQEZNFQJSA-N
XLogP4.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate with MolForge

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Related Compounds

1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane
CID 142456733
1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate
CID 142456728
acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 88616719
(1R,9R,10R)-17,17-dimethyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 59745526
chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane
CID 142456661
ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44537524
(1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 67680118
[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate
CID 177367017
(17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl) 2-amino-3-methylbutanoate
CID 142456658
(1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 88878035
[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid
CID 25073229
[(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate
CID 142456795

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate?
The IUPAC name of [(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate (CID 155649486) is [(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate.
What is the SMILES notation for [(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate?
The canonical SMILES for [(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate is CCOC(=O)Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[N+](C)(C(C)OC(=O)OCC)CC3.
What is the InChIKey of [(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate?
The InChIKey is CTFZREWKETYDNW-KQEZNFQJSA-N. The full InChI is InChI=1S/C25H36NO6/c1-5-29-23(27)31-17(3)26(4)14-13-25-12-8-7-9-20(25)22(26)15-18-10-11-19(16-21(18)25)32-24(28)30-6-2/h10-11,16-17,20,22H,5-9,12-15H2,1-4H3/q+1/t17?,20-,22+,25+,26?/m1/s1.
What are the key properties of [(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate?
[(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate has a molecular weight of 446.56 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate is sourced from PubChem (CID 155649486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).