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

C28H14N4O13S3 — CID 74047677

IUPAC14,29-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
SMILESNc1c(SOOO)c2nc3c(nc2c2c(=O)c4cc(S(=O)(=O)O)ccc4c(=O)c12)c(S(=O)(=O)O)c(N)c1c(=O)c2ccccc2c(=O)c13
InChIInChI=1S/C28H14N4O13S3/c29-17-13-15(26(36)12-7-8(47(38,39)40)5-6-11(12)24(13)34)19-21(27(17)46-45-44-37)31-20-16-14(18(30)28(22(20)32-19)48(41,42)43)23(33)9-3-1-2-4-10(9)25(16)35/h1-7,37H,29-30H2,(H,38,39,40)(H,41,42,43)
InChIKeyBHGLVEMEFIZRSM-UHFFFAOYSA-N
MW710.64 g/mol
LogP1.80
Rot. Bonds5

About 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

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 (PubChem CID 74047677) has the molecular formula C28H14N4O13S3 and a molecular weight of 710.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14,29-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
PubChem CID74047677
Molecular FormulaC28H14N4O13S3
Molecular Weight710.64 g/mol
Exact Mass709.97
IUPAC Name14,29-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
SMILESNc1c(SOOO)c2nc3c(nc2c2c(=O)c4cc(S(=O)(=O)O)ccc4c(=O)c12)c(S(=O)(=O)O)c(N)c1c(=O)c2ccccc2c(=O)c13
InChIInChI=1S/C28H14N4O13S3/c29-17-13-15(26(36)12-7-8(47(38,39)40)5-6-11(12)24(13)34)19-21(27(17)46-45-44-37)31-20-16-14(18(30)28(22(20)32-19)48(41,42)43)23(33)9-3-1-2-4-10(9)25(16)35/h1-7,37H,29-30H2,(H,38,39,40)(H,41,42,43)
InChIKeyBHGLVEMEFIZRSM-UHFFFAOYSA-N
XLogP1.80
TPSA293.53 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.64
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
2-amino-3-hydroxynaphthalene-1,7-disulfonic acid
CID 57310744
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
5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid
CID 20605078
CID 170845569
CID 170845569
11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid
CID 176892419
3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid
CID 23531400
5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 59940226
3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59787554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c(SOOO)c2nc3c(nc2c2c(=O)c4cc(S(=O)(=O)O)ccc4c(=O)c12)c(S(=O)(=O)O)c(N)c1c(=O)c2ccccc2c(=O)c13.
What is the InChIKey of 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?
The InChIKey is BHGLVEMEFIZRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N4O13S3/c29-17-13-15(26(36)12-7-8(47(38,39)40)5-6-11(12)24(13)34)19-21(27(17)46-45-44-37)31-20-16-14(18(30)28(22(20)32-19)48(41,42)43)23(33)9-3-1-2-4-10(9)25(16)35/h1-7,37H,29-30H2,(H,38,39,40)(H,41,42,43).
What are the key properties of 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?
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 has a molecular weight of 710.64 g/mol, XLogP of 1.80, 5 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74047677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).