3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate

C36H30N5O6S- — CID 58570134

IUPAC3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate
SMILESCCCCCC(=O)c1ccc2nc3c4ccc5c6c(ccc(c(=O)n3c2c1)c64)-c1nc2ccc(C(=O)NCCCS(=O)(=O)[O-])cc2n1C5
InChIInChI=1S/C36H31N5O6S/c1-2-3-4-6-30(42)20-8-13-27-29(17-20)41-34(39-27)24-10-7-22-19-40-28-18-21(35(43)37-15-5-16-48(45,46)47)9-14-26(28)38-33(40)23-11-12-25(36(41)44)32(24)31(22)23/h7-14,17-18H,2-6,15-16,19H2,1H3,(H,37,43)(H,45,46,47)/p-1
InChIKeyOSUHIFMEMSNHCM-UHFFFAOYSA-M
MW660.73 g/mol
LogP5.40
Rot. Bonds10

About 3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate

3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate (PubChem CID 58570134) has the molecular formula C36H30N5O6S- and a molecular weight of 660.73 g/mol. Its IUPAC name is 3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate
PubChem CID58570134
Molecular FormulaC36H30N5O6S-
Molecular Weight660.73 g/mol
Exact Mass660.19
IUPAC Name3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate
SMILESCCCCCC(=O)c1ccc2nc3c4ccc5c6c(ccc(c(=O)n3c2c1)c64)-c1nc2ccc(C(=O)NCCCS(=O)(=O)[O-])cc2n1C5
InChIInChI=1S/C36H31N5O6S/c1-2-3-4-6-30(42)20-8-13-27-29(17-20)41-34(39-27)24-10-7-22-19-40-28-18-21(35(43)37-15-5-16-48(45,46)47)9-14-26(28)38-33(40)23-11-12-25(36(41)44)32(24)31(22)23/h7-14,17-18H,2-6,15-16,19H2,1H3,(H,37,43)(H,45,46,47)/p-1
InChIKeyOSUHIFMEMSNHCM-UHFFFAOYSA-M
XLogP5.40
TPSA155.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate?
The IUPAC name of 3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate (CID 58570134) is 3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate.
What is the SMILES notation for 3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate?
The canonical SMILES for 3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate is CCCCCC(=O)c1ccc2nc3c4ccc5c6c(ccc(c(=O)n3c2c1)c64)-c1nc2ccc(C(=O)NCCCS(=O)(=O)[O-])cc2n1C5.
What is the InChIKey of 3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate?
The InChIKey is OSUHIFMEMSNHCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H31N5O6S/c1-2-3-4-6-30(42)20-8-13-27-29(17-20)41-34(39-27)24-10-7-22-19-40-28-18-21(35(43)37-15-5-16-48(45,46)47)9-14-26(28)38-33(40)23-11-12-25(36(41)44)32(24)31(22)23/h7-14,17-18H,2-6,15-16,19H2,1H3,(H,37,43)(H,45,46,47)/p-1.
What are the key properties of 3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate?
3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate has a molecular weight of 660.73 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(21-hexanoyl-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carbonyl)amino]propane-1-sulfonate is sourced from PubChem (CID 58570134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).