25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid

C32H32O16S4 — CID 134817790

IUPAC25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid
SMILESCCOc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC)Cc1cc(S(=O)(=O)O)cc(c1O)C2
InChIInChI=1S/C32H32O16S4/c1-3-47-31-21-5-17-9-25(49(35,36)37)11-19(29(17)33)7-23-15-28(52(44,45)46)16-24(32(23)48-4-2)8-20-12-26(50(38,39)40)10-18(30(20)34)6-22(31)14-27(13-21)51(41,42)43/h9-16,33-34H,3-8H2,1-2H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKeyZYMWNEBEPHJITE-UHFFFAOYSA-N
MW800.86 g/mol
LogP3.56
Rot. Bonds8

About 25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid

25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid (PubChem CID 134817790) has the molecular formula C32H32O16S4 and a molecular weight of 800.86 g/mol. Its IUPAC name is 25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid.

Molecular Properties

Compound Name25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid
PubChem CID134817790
Molecular FormulaC32H32O16S4
Molecular Weight800.86 g/mol
Exact Mass800.06
IUPAC Name25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid
SMILESCCOc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC)Cc1cc(S(=O)(=O)O)cc(c1O)C2
InChIInChI=1S/C32H32O16S4/c1-3-47-31-21-5-17-9-25(49(35,36)37)11-19(29(17)33)7-23-15-28(52(44,45)46)16-24(32(23)48-4-2)8-20-12-26(50(38,39)40)10-18(30(20)34)6-22(31)14-27(13-21)51(41,42)43/h9-16,33-34H,3-8H2,1-2H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKeyZYMWNEBEPHJITE-UHFFFAOYSA-N
XLogP3.56
TPSA276.40 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.86
LogP ≤ 53.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid?
The IUPAC name of 25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid (CID 134817790) is 25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid.
What is the SMILES notation for 25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid?
The canonical SMILES for 25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid is CCOc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC)Cc1cc(S(=O)(=O)O)cc(c1O)C2.
What is the InChIKey of 25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid?
The InChIKey is ZYMWNEBEPHJITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O16S4/c1-3-47-31-21-5-17-9-25(49(35,36)37)11-19(29(17)33)7-23-15-28(52(44,45)46)16-24(32(23)48-4-2)8-20-12-26(50(38,39)40)10-18(30(20)34)6-22(31)14-27(13-21)51(41,42)43/h9-16,33-34H,3-8H2,1-2H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46).
What are the key properties of 25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid?
25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid has a molecular weight of 800.86 g/mol, XLogP of 3.56, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 25,27-diethoxy-26,28-dihydroxypentacyclo[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-tetrasulfonic acid is sourced from PubChem (CID 134817790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).