2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate

C28H17N2O10S2- — CID 176556728

IUPAC2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1CCS(=O)(=O)[O-])c64)C(=O)N(CCS(=O)(=O)O)C5=O
InChIInChI=1S/C28H18N2O10S2/c31-25-17-5-1-13-14-2-6-19-24-20(28(34)30(27(19)33)10-12-42(38,39)40)8-4-16(22(14)24)15-3-7-18(23(17)21(13)15)26(32)29(25)9-11-41(35,36)37/h1-8H,9-12H2,(H,35,36,37)(H,38,39,40)/p-1
InChIKeyGGPDBTJQWSWHIX-UHFFFAOYSA-M
MW605.58 g/mol
LogP2.36
Rot. Bonds6

About 2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate

2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate (PubChem CID 176556728) has the molecular formula C28H17N2O10S2- and a molecular weight of 605.58 g/mol. Its IUPAC name is 2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate
PubChem CID176556728
Molecular FormulaC28H17N2O10S2-
Molecular Weight605.58 g/mol
Exact Mass605.03
IUPAC Name2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1CCS(=O)(=O)[O-])c64)C(=O)N(CCS(=O)(=O)O)C5=O
InChIInChI=1S/C28H18N2O10S2/c31-25-17-5-1-13-14-2-6-19-24-20(28(34)30(27(19)33)10-12-42(38,39)40)8-4-16(22(14)24)15-3-7-18(23(17)21(13)15)26(32)29(25)9-11-41(35,36)37/h1-8H,9-12H2,(H,35,36,37)(H,38,39,40)/p-1
InChIKeyGGPDBTJQWSWHIX-UHFFFAOYSA-M
XLogP2.36
TPSA186.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.58
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate
CID 58332797
2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide
CID 159165424
7,18-dibutyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139206036
18-(2-hydroxyethyl)-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 13107305
7,18-bis(aminomethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 23392746
7,18-dihexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 12662880
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513
7,18-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 58107132
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-ethyl-18-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 159800215
7,18-bis[3-[bis(2-hydroxyethyl)amino]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 176858068

Frequently Asked Questions

What is the IUPAC name of 2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate?
The IUPAC name of 2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate (CID 176556728) is 2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate.
What is the SMILES notation for 2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate?
The canonical SMILES for 2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate is O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1CCS(=O)(=O)[O-])c64)C(=O)N(CCS(=O)(=O)O)C5=O.
What is the InChIKey of 2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate?
The InChIKey is GGPDBTJQWSWHIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H18N2O10S2/c31-25-17-5-1-13-14-2-6-19-24-20(28(34)30(27(19)33)10-12-42(38,39)40)8-4-16(22(14)24)15-3-7-18(23(17)21(13)15)26(32)29(25)9-11-41(35,36)37/h1-8H,9-12H2,(H,35,36,37)(H,38,39,40)/p-1.
What are the key properties of 2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate?
2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate has a molecular weight of 605.58 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethanesulfonate is sourced from PubChem (CID 176556728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).