2-[(25-oxo-21-pentanoyl-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]ethanesulfonate

C34H26N5O6S- — CID 58570139

IUPAC2-[(25-oxo-21-pentanoyl-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]ethanesulfonate
SMILESCCCCC(=O)c1ccc2nc3c4ccc5c6c(ccc(c(=O)n3c2c1)c64)-c1nc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2n1C5
InChIInChI=1S/C34H27N5O6S/c1-2-3-4-28(40)18-6-11-25-27(15-18)39-32(37-25)22-8-5-20-17-38-26-16-19(33(41)35-13-14-46(43,44)45)7-12-24(26)36-31(38)21-9-10-23(34(39)42)30(22)29(20)21/h5-12,15-16H,2-4,13-14,17H2,1H3,(H,35,41)(H,43,44,45)/p-1
InChIKeyNANALGABFOMKBD-UHFFFAOYSA-M
MW632.68 g/mol
LogP4.62
Rot. Bonds8

About 2-[(25-oxo-21-pentanoyl-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]ethanesulfonate

2-[(25-oxo-21-pentanoyl-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]ethanesulfonate (PubChem CID 58570139) has the molecular formula C34H26N5O6S- and a molecular weight of 632.68 g/mol. Its IUPAC name is 2-[(25-oxo-21-pentanoyl-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]ethanesulfonate.

Molecular Properties

Compound Name2-[(25-oxo-21-pentanoyl-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]ethanesulfonate
PubChem CID58570139
Molecular FormulaC34H26N5O6S-
Molecular Weight632.68 g/mol
Exact Mass632.16
IUPAC Name2-[(25-oxo-21-pentanoyl-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]ethanesulfonate
SMILESCCCCC(=O)c1ccc2nc3c4ccc5c6c(ccc(c(=O)n3c2c1)c64)-c1nc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2n1C5
InChIInChI=1S/C34H27N5O6S/c1-2-3-4-28(40)18-6-11-25-27(15-18)39-32(37-25)22-8-5-20-17-38-26-16-19(33(41)35-13-14-46(43,44)45)7-12-24(26)36-31(38)21-9-10-23(34(39)42)30(22)29(20)21/h5-12,15-16H,2-4,13-14,17H2,1H3,(H,35,41)(H,43,44,45)/p-1
InChIKeyNANALGABFOMKBD-UHFFFAOYSA-M
XLogP4.62
TPSA155.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.68
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(25-oxo-21-pentanoyl-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]ethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(25-oxo-21-pentanoyl-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]ethanesulfonate?
The IUPAC name of 2-[(25-oxo-21-pentanoyl-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]ethanesulfonate (CID 58570139) is 2-[(25-oxo-21-pentanoyl-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]ethanesulfonate.
What is the SMILES notation for 2-[(25-oxo-21-pentanoyl-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]ethanesulfonate?
The canonical SMILES for 2-[(25-oxo-21-pentanoyl-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]ethanesulfonate is CCCCC(=O)c1ccc2nc3c4ccc5c6c(ccc(c(=O)n3c2c1)c64)-c1nc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2n1C5.
What is the InChIKey of 2-[(25-oxo-21-pentanoyl-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]ethanesulfonate?
The InChIKey is NANALGABFOMKBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H27N5O6S/c1-2-3-4-28(40)18-6-11-25-27(15-18)39-32(37-25)22-8-5-20-17-38-26-16-19(33(41)35-13-14-46(43,44)45)7-12-24(26)36-31(38)21-9-10-23(34(39)42)30(22)29(20)21/h5-12,15-16H,2-4,13-14,17H2,1H3,(H,35,41)(H,43,44,45)/p-1.
What are the key properties of 2-[(25-oxo-21-pentanoyl-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]ethanesulfonate?
2-[(25-oxo-21-pentanoyl-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]ethanesulfonate has a molecular weight of 632.68 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(25-oxo-21-pentanoyl-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]ethanesulfonate is sourced from PubChem (CID 58570139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).