[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate

C27H25N3O6S — CID 10625768

IUPAC[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIInChI=1S/C27H25N3O6S/c1-37(33,34)36-16-17-10-11-29-14-20(18-6-2-4-8-22(18)29)24-25(27(32)28-26(24)31)21-15-30(12-13-35-17)23-9-5-3-7-19(21)23/h2-9,14-15,17H,10-13,16H2,1H3,(H,28,31,32)/t17-/m0/s1
InChIKeyGACYONFEVKQWRM-KRWDZBQOSA-N
MW519.58 g/mol
LogP2.93
Rot. Bonds3

About [(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate

[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate (PubChem CID 10625768) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is [(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate
PubChem CID10625768
Molecular FormulaC27H25N3O6S
Molecular Weight519.58 g/mol
Exact Mass519.15
IUPAC Name[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIInChI=1S/C27H25N3O6S/c1-37(33,34)36-16-17-10-11-29-14-20(18-6-2-4-8-22(18)29)24-25(27(32)28-26(24)31)21-15-30(12-13-35-17)23-9-5-3-7-19(21)23/h2-9,14-15,17H,10-13,16H2,1H3,(H,28,31,32)/t17-/m0/s1
InChIKeyGACYONFEVKQWRM-KRWDZBQOSA-N
XLogP2.93
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate?
The IUPAC name of [(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate (CID 10625768) is [(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate.
What is the SMILES notation for [(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate?
The canonical SMILES for [(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1.
What is the InChIKey of [(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate?
The InChIKey is GACYONFEVKQWRM-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-37(33,34)36-16-17-10-11-29-14-20(18-6-2-4-8-22(18)29)24-25(27(32)28-26(24)31)21-15-30(12-13-35-17)23-9-5-3-7-19(21)23/h2-9,14-15,17H,10-13,16H2,1H3,(H,28,31,32)/t17-/m0/s1.
What are the key properties of [(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate?
[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate has a molecular weight of 519.58 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl methanesulfonate is sourced from PubChem (CID 10625768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).