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

C28H14N2O18S4 — CID 159630205

IUPAC14,29-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
SMILESO=S(=O)=O.O=c1c2ccc(S(=O)(=O)O)cc2c(=O)c2c1c(O)c(SOOO)c1[nH]c3c([nH]c12)c(S(=O)(=O)O)c(O)c1c(=O)c2ccccc2c(=O)c13
InChIInChI=1S/C28H14N2O15S3.O3S/c31-21-9-3-1-2-4-10(9)22(32)16-14(21)18-20(28(26(16)36)48(41,42)43)30-17-13-15(25(35)27(19(17)29-18)46-45-44-37)23(33)11-6-5-8(47(38,39)40)7-12(11)24(13)34;1-4(2)3/h1-7,29-30,35-37H,(H,38,39,40)(H,41,42,43);
InChIKeyMPAFHJSUUHNCEL-UHFFFAOYSA-N
MW794.68 g/mol
LogP1.47
Rot. Bonds5

About 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

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 (PubChem CID 159630205) has the molecular formula C28H14N2O18S4 and a molecular weight of 794.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14,29-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
PubChem CID159630205
Molecular FormulaC28H14N2O18S4
Molecular Weight794.68 g/mol
Exact Mass793.91
IUPAC Name14,29-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
SMILESO=S(=O)=O.O=c1c2ccc(S(=O)(=O)O)cc2c(=O)c2c1c(O)c(SOOO)c1[nH]c3c([nH]c12)c(S(=O)(=O)O)c(O)c1c(=O)c2ccccc2c(=O)c13
InChIInChI=1S/C28H14N2O15S3.O3S/c31-21-9-3-1-2-4-10(9)22(32)16-14(21)18-20(28(26(16)36)48(41,42)43)30-17-13-15(25(35)27(19(17)29-18)46-45-44-37)23(33)11-6-5-8(47(38,39)40)7-12(11)24(13)34;1-4(2)3/h1-7,29-30,35-37H,(H,38,39,40)(H,41,42,43);
InChIKeyMPAFHJSUUHNCEL-UHFFFAOYSA-N
XLogP1.47
TPSA338.96 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.68
LogP ≤ 51.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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'}

Analyze 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 with MolForge

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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
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
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
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
3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid
CID 14550091
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
(15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite
CID 59236818
CID 170846965
CID 170846965
3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid
CID 59651291
5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 58651758
CID 6330612
CID 6330612
24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid
CID 135978106

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)=O.O=c1c2ccc(S(=O)(=O)O)cc2c(=O)c2c1c(O)c(SOOO)c1[nH]c3c([nH]c12)c(S(=O)(=O)O)c(O)c1c(=O)c2ccccc2c(=O)c13.
What is the InChIKey of 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?
The InChIKey is MPAFHJSUUHNCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N2O15S3.O3S/c31-21-9-3-1-2-4-10(9)22(32)16-14(21)18-20(28(26(16)36)48(41,42)43)30-17-13-15(25(35)27(19(17)29-18)46-45-44-37)23(33)11-6-5-8(47(38,39)40)7-12(11)24(13)34;1-4(2)3/h1-7,29-30,35-37H,(H,38,39,40)(H,41,42,43);.
What are the key properties of 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?
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 has a molecular weight of 794.68 g/mol, XLogP of 1.47, 5 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159630205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).