15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid

C28H11ClN2O14S3 — CID 74047675

IUPAC15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid
SMILESO=c1c2ccc(S(=O)(=O)O)cc2c(=O)c2c1cc(Cl)c1nc3c(nc12)c(S(=O)(=O)O)cc1c(=O)c2ccc(SOOO)c(O)c2c(=O)c13
InChIInChI=1S/C28H11ClN2O14S3/c29-14-6-12-17(26(34)11-5-8(47(38,39)40)1-2-9(11)24(12)32)22-20(14)30-23-18-13(7-16(21(23)31-22)48(41,42)43)25(33)10-3-4-15(46-45-44-37)27(35)19(10)28(18)36/h1-7,35,37H,(H,38,39,40)(H,41,42,43)
InChIKeyIGLNYRLQIYCAFQ-UHFFFAOYSA-N
MW731.05 g/mol
LogP2.99
Rot. Bonds5

About 15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid

15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid (PubChem CID 74047675) has the molecular formula C28H11ClN2O14S3 and a molecular weight of 731.05 g/mol. Its IUPAC name is 15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid.

Molecular Properties

Compound Name15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid
PubChem CID74047675
Molecular FormulaC28H11ClN2O14S3
Molecular Weight731.05 g/mol
Exact Mass729.91
IUPAC Name15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid
SMILESO=c1c2ccc(S(=O)(=O)O)cc2c(=O)c2c1cc(Cl)c1nc3c(nc12)c(S(=O)(=O)O)cc1c(=O)c2ccc(SOOO)c(O)c2c(=O)c13
InChIInChI=1S/C28H11ClN2O14S3/c29-14-6-12-17(26(34)11-5-8(47(38,39)40)1-2-9(11)24(12)32)22-20(14)30-23-18-13(7-16(21(23)31-22)48(41,42)43)25(33)10-3-4-15(46-45-44-37)27(35)19(10)28(18)36/h1-7,35,37H,(H,38,39,40)(H,41,42,43)
InChIKeyIGLNYRLQIYCAFQ-UHFFFAOYSA-N
XLogP2.99
TPSA261.72 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.05
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

14,29-diamino-5,12,20,27-tetraoxo-15-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6(11),7,9,14,17,19(28),21,23,25,29-tridecaene-8,30-disulfonic acid
CID 74047677
2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid
CID 123615445
15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid
CID 123740072
14,29-dihydroxy-5,12,20,27-tetraoxo-15-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-8,30-disulfonic acid;sulfur trioxide
CID 159630205
5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),3(16),4(13),6(11),7,9,14,18,21,23,25,28-dodecaene-8,30-disulfonic acid
CID 23399415
6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 20736961
6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid
CID 59687831
5-hydroxy-6-[[2-sulfo-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135992914
3-hydroxy-5,7-bis(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 58969629
5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid
CID 58892216
2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid
CID 135980683
1,4-dihydroxynaphthalene-2,7-disulfonic acid
CID 151440916

Frequently Asked Questions

What is the IUPAC name of 15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid?
The IUPAC name of 15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid (CID 74047675) is 15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid.
What is the SMILES notation for 15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid?
The canonical SMILES for 15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid is O=c1c2ccc(S(=O)(=O)O)cc2c(=O)c2c1cc(Cl)c1nc3c(nc12)c(S(=O)(=O)O)cc1c(=O)c2ccc(SOOO)c(O)c2c(=O)c13.
What is the InChIKey of 15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid?
The InChIKey is IGLNYRLQIYCAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H11ClN2O14S3/c29-14-6-12-17(26(34)11-5-8(47(38,39)40)1-2-9(11)24(12)32)22-20(14)30-23-18-13(7-16(21(23)31-22)48(41,42)43)25(33)10-3-4-15(46-45-44-37)27(35)19(10)28(18)36/h1-7,35,37H,(H,38,39,40)(H,41,42,43).
What are the key properties of 15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid?
15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid has a molecular weight of 731.05 g/mol, XLogP of 2.99, 5 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid is sourced from PubChem (CID 74047675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).