25,26,27,28-tetrahydroxy-23-phenylpentacyclo[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

C34H28O13S3 — CID 73348080

IUPAC25,26,27,28-tetrahydroxy-23-phenylpentacyclo[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=S(=O)(O)c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(-c3ccccc3)cc(c1O)C2
InChIInChI=1S/C34H28O13S3/c35-31-20-6-19(18-4-2-1-3-5-18)7-21(31)9-23-13-29(49(42,43)44)15-25(33(23)37)11-27-17-30(50(45,46)47)16-26(34(27)38)10-24-14-28(48(39,40)41)12-22(8-20)32(24)36/h1-7,12-17,35-38H,8-11H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKeyYFNBDSGSCMLGRM-UHFFFAOYSA-N
MW740.79 g/mol
LogP4.59
Rot. Bonds4

About 25,26,27,28-tetrahydroxy-23-phenylpentacyclo[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-phenylpentacyclo[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 73348080) has the molecular formula C34H28O13S3 and a molecular weight of 740.79 g/mol. Its IUPAC name is 25,26,27,28-tetrahydroxy-23-phenylpentacyclo[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-phenylpentacyclo[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 CID73348080
Molecular FormulaC34H28O13S3
Molecular Weight740.79 g/mol
Exact Mass740.07
IUPAC Name25,26,27,28-tetrahydroxy-23-phenylpentacyclo[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=S(=O)(O)c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(-c3ccccc3)cc(c1O)C2
InChIInChI=1S/C34H28O13S3/c35-31-20-6-19(18-4-2-1-3-5-18)7-21(31)9-23-13-29(49(42,43)44)15-25(33(23)37)11-27-17-30(50(45,46)47)16-26(34(27)38)10-24-14-28(48(39,40)41)12-22(8-20)32(24)36/h1-7,12-17,35-38H,8-11H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKeyYFNBDSGSCMLGRM-UHFFFAOYSA-N
XLogP4.59
TPSA244.03 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.79
LogP ≤ 54.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 25,26,27,28-tetrahydroxy-23-phenylpentacyclo[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

25,26,27,28-Tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid
CID 644084
4-Sulfocalix(8)arene
CID 644085
4-Sulfocalix[6]arene Hydrate
CID 2724887
Sodium 12,32,52,72-tetrahydroxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55,75-tetrasulfonate
CID 14359484
25,26,27,28-Tetrahydroxy-23-(4-methoxyphenyl)pentacyclo[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 73351163
23-(4-Cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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 73352648
25,26,27,28-Tetrahydroxy-23-(4-methylphenyl)pentacyclo[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 73355673
p-Sulfonatocalix[5]arene
CID 15214202
4-sulfocalix(4)arene sodium salt
CID 23693104
Methanediyldinaphthalene-1,2-diyl dibenzenesulfonate
CID 1619077
23-(2,3-Dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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 73357196
Benzenesulfonic acid, 3,3'-methylenebis(2-hydroxy-5-methyl-
CID 238788

Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrahydroxy-23-phenylpentacyclo[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-phenylpentacyclo[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 73348080) is 25,26,27,28-tetrahydroxy-23-phenylpentacyclo[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-phenylpentacyclo[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-phenylpentacyclo[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=S(=O)(O)c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(-c3ccccc3)cc(c1O)C2.
What is the InChIKey of 25,26,27,28-tetrahydroxy-23-phenylpentacyclo[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 YFNBDSGSCMLGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O13S3/c35-31-20-6-19(18-4-2-1-3-5-18)7-21(31)9-23-13-29(49(42,43)44)15-25(33(23)37)11-27-17-30(50(45,46)47)16-26(34(27)38)10-24-14-28(48(39,40)41)12-22(8-20)32(24)36/h1-7,12-17,35-38H,8-11H2,(H,39,40,41)(H,42,43,44)(H,45,46,47).
What are the key properties of 25,26,27,28-tetrahydroxy-23-phenylpentacyclo[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-phenylpentacyclo[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 740.79 g/mol, XLogP of 4.59, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrahydroxy-23-phenylpentacyclo[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 73348080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).