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

C28H14N2O10S2 — CID 23399415

IUPAC5,12,20,27-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
SMILESO=c1c2ccc(S(=O)(=O)O)cc2c(=O)c2c1ccc1[nH]c3c([nH]c12)c(S(=O)(=O)O)cc1c(=O)c2ccccc2c(=O)c13
InChIInChI=1S/C28H14N2O10S2/c31-25-14-6-5-11(41(35,36)37)9-16(14)28(34)20-15(25)7-8-18-22(20)30-23-19(42(38,39)40)10-17-21(24(23)29-18)27(33)13-4-2-1-3-12(13)26(17)32/h1-10,29-30H,(H,35,36,37)(H,38,39,40)
InChIKeyIYUQVVZJINEPDC-UHFFFAOYSA-N
MW602.56 g/mol
LogP2.63
Rot. Bonds2

About 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

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 (PubChem CID 23399415) has the molecular formula C28H14N2O10S2 and a molecular weight of 602.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,12,20,27-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
PubChem CID23399415
Molecular FormulaC28H14N2O10S2
Molecular Weight602.56 g/mol
Exact Mass602.01
IUPAC Name5,12,20,27-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
SMILESO=c1c2ccc(S(=O)(=O)O)cc2c(=O)c2c1ccc1[nH]c3c([nH]c12)c(S(=O)(=O)O)cc1c(=O)c2ccccc2c(=O)c13
InChIInChI=1S/C28H14N2O10S2/c31-25-14-6-5-11(41(35,36)37)9-16(14)28(34)20-15(25)7-8-18-22(20)30-23-19(42(38,39)40)10-17-21(24(23)29-18)27(33)13-4-2-1-3-12(13)26(17)32/h1-10,29-30H,(H,35,36,37)(H,38,39,40)
InChIKeyIYUQVVZJINEPDC-UHFFFAOYSA-N
XLogP2.63
TPSA208.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.56
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', '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 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 with MolForge

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Related Compounds

5,12,20,27-tetraoxo-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-10-sulfonic acid
CID 22280995
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-dodecaene-5,12,20,27-tetrone;ethane
CID 90828687
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-dodecaene-5,12,20,27-tetrone;ethane;(hydroxy-methyl-oxido-oxo-λ6-sulfanyl)phosphane
CID 160809249
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
3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid
CID 14550091
18,31,44-triazapentadecacyclo[30.27.0.02,30.03,19.04,17.07,16.09,14.020,29.022,27.033,42.035,40.043,59.045,58.046,55.048,53]nonapentaconta-1(59),2,4(17),5,7(16),9,11,13,19,22,24,26,29,32,35,37,39,42,45(58),46(55),48,50,52,56-tetracosaene-8,15,21,28,34,41,47,54-octone
CID 91809073
heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone
CID 44720480
5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-10-sulfonic acid
CID 56637927
CID 6330612
CID 6330612
14,29-dimethyl-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-dodecaene-5,12,20,27-tetrone
CID 20679827
14,29-diamino-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-dodecaene-5,12,20,27-tetrone
CID 22280983
9-oxo-10H-acridine-2-sulfonyl chloride
CID 59000158

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2ccc(S(=O)(=O)O)cc2c(=O)c2c1ccc1[nH]c3c([nH]c12)c(S(=O)(=O)O)cc1c(=O)c2ccccc2c(=O)c13.
What is the InChIKey of 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?
The InChIKey is IYUQVVZJINEPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N2O10S2/c31-25-14-6-5-11(41(35,36)37)9-16(14)28(34)20-15(25)7-8-18-22(20)30-23-19(42(38,39)40)10-17-21(24(23)29-18)27(33)13-4-2-1-3-12(13)26(17)32/h1-10,29-30H,(H,35,36,37)(H,38,39,40).
What are the key properties of 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?
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 has a molecular weight of 602.56 g/mol, XLogP of 2.63, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23399415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).