25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid

C28H23NO15S3 — CID 73357198

IUPAC25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid
SMILESO=[N+]([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2
InChIInChI=1S/C28H23NO15S3/c30-25-13-1-15-7-22(45(36,37)38)9-17(26(15)31)3-19-11-24(47(42,43)44)12-20(28(19)33)4-18-10-23(46(39,40)41)8-16(27(18)32)2-14(25)6-21(5-13)29(34)35/h5-12,30-33H,1-4H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKeyHRQXLWVJPDYJQM-UHFFFAOYSA-N
MW709.69 g/mol
LogP2.83
Rot. Bonds4

About 25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid

25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid (PubChem CID 73357198) has the molecular formula C28H23NO15S3 and a molecular weight of 709.69 g/mol. Its IUPAC name is 25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid.

Molecular Properties

Compound Name25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid
PubChem CID73357198
Molecular FormulaC28H23NO15S3
Molecular Weight709.69 g/mol
Exact Mass709.02
IUPAC Name25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid
SMILESO=[N+]([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2
InChIInChI=1S/C28H23NO15S3/c30-25-13-1-15-7-22(45(36,37)38)9-17(26(15)31)3-19-11-24(47(42,43)44)12-20(28(19)33)4-18-10-23(46(39,40)41)8-16(27(18)32)2-14(25)6-21(5-13)29(34)35/h5-12,30-33H,1-4H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKeyHRQXLWVJPDYJQM-UHFFFAOYSA-N
XLogP2.83
TPSA287.17 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.69
LogP ≤ 52.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid with MolForge

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Related Compounds

5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
CID 10699174
50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid
CID 11788153
tetrasodium;25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
CID 14359484
4-nitrobenzenesulfonic acid
CID 160847002
1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine
CID 102068424
3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride
CID 174636628
5,11,17,23,29-pentakis[(4-nitrophenyl)diazenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 177492854
9,10-dihydroanthracene-2,6-disulfonic acid
CID 21114729
11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane
CID 162138219
CID 88515722
CID 88515722
26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate
CID 102426943
3-nitrobenzenesulfonic acid
CID 7387

Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid?
The IUPAC name of 25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid (CID 73357198) is 25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid.
What is the SMILES notation for 25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid?
The canonical SMILES for 25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid is O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2.
What is the InChIKey of 25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid?
The InChIKey is HRQXLWVJPDYJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO15S3/c30-25-13-1-15-7-22(45(36,37)38)9-17(26(15)31)3-19-11-24(47(42,43)44)12-20(28(19)33)4-18-10-23(46(39,40)41)8-16(27(18)32)2-14(25)6-21(5-13)29(34)35/h5-12,30-33H,1-4H2,(H,36,37,38)(H,39,40,41)(H,42,43,44).
What are the key properties of 25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid?
25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid has a molecular weight of 709.69 g/mol, XLogP of 2.83, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid is sourced from PubChem (CID 73357198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).