[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid

C25H31NO7S — CID 87508961

IUPAC[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C18H23NO4.C7H8O3S/c20-17(21)23-11-22-13-5-4-12-9-16-14-3-1-2-6-18(14,7-8-19-16)15(12)10-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,10,14,16,19H,1-3,6-9,11H2,(H,20,21);2-5H,1H3,(H,8,9,10)/t14-,16+,18+;/m0./s1
InChIKeyLLSZXKIPISNKCM-QUQDROCISA-N
MW489.59 g/mol
LogP4.31
Rot. Bonds4

About [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid

[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid (PubChem CID 87508961) has the molecular formula C25H31NO7S and a molecular weight of 489.59 g/mol. Its IUPAC name is [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid
PubChem CID87508961
Molecular FormulaC25H31NO7S
Molecular Weight489.59 g/mol
Exact Mass489.18
IUPAC Name[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C18H23NO4.C7H8O3S/c20-17(21)23-11-22-13-5-4-12-9-16-14-3-1-2-6-18(14,7-8-19-16)15(12)10-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,10,14,16,19H,1-3,6-9,11H2,(H,20,21);2-5H,1H3,(H,8,9,10)/t14-,16+,18+;/m0./s1
InChIKeyLLSZXKIPISNKCM-QUQDROCISA-N
XLogP4.31
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid?
The IUPAC name of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid (CID 87508961) is [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid.
What is the SMILES notation for [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid?
The canonical SMILES for [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(O)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.
What is the InChIKey of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid?
The InChIKey is LLSZXKIPISNKCM-QUQDROCISA-N. The full InChI is InChI=1S/C18H23NO4.C7H8O3S/c20-17(21)23-11-22-13-5-4-12-9-16-14-3-1-2-6-18(14,7-8-19-16)15(12)10-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,10,14,16,19H,1-3,6-9,11H2,(H,20,21);2-5H,1H3,(H,8,9,10)/t14-,16+,18+;/m0./s1.
What are the key properties of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid?
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid has a molecular weight of 489.59 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87508961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).