(23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol

C36H40I2O7 — CID 58741526

IUPAC(23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol
SMILESOc1c2cc(I)cc1Cc1cccc3c1OCCOCCOCCOCCOC1C(=CC=CC1C[C@@H]1C=C(I)C=C(C3)C1O)C2
InChIInChI=1S/C36H40I2O7/c37-31-19-27-15-23-3-1-4-24-16-28-20-32(38)22-30(34(28)40)18-26-6-2-5-25(17-29(21-31)33(27)39)36(26)45-14-12-43-10-8-41-7-9-42-11-13-44-35(23)24/h1-6,19-23,27,33,35,39-40H,7-18H2/t23?,27-,33?,35?/m1/s1
InChIKeyZJQFZWMCIZWJMM-OYZXXVRDSA-N
MW838.52 g/mol
LogP6.25
Rot. Bonds

About (23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol

(23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol (PubChem CID 58741526) has the molecular formula C36H40I2O7 and a molecular weight of 838.52 g/mol. Its IUPAC name is (23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol.

Molecular Properties

Compound Name(23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol
PubChem CID58741526
Molecular FormulaC36H40I2O7
Molecular Weight838.52 g/mol
Exact Mass838.09
IUPAC Name(23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol
SMILESOc1c2cc(I)cc1Cc1cccc3c1OCCOCCOCCOCCOC1C(=CC=CC1C[C@@H]1C=C(I)C=C(C3)C1O)C2
InChIInChI=1S/C36H40I2O7/c37-31-19-27-15-23-3-1-4-24-16-28-20-32(38)22-30(34(28)40)18-26-6-2-5-25(17-29(21-31)33(27)39)36(26)45-14-12-43-10-8-41-7-9-42-11-13-44-35(23)24/h1-6,19-23,27,33,35,39-40H,7-18H2/t23?,27-,33?,35?/m1/s1
InChIKeyZJQFZWMCIZWJMM-OYZXXVRDSA-N
XLogP6.25
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.52
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol?
The IUPAC name of (23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol (CID 58741526) is (23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol.
What is the SMILES notation for (23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol?
The canonical SMILES for (23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol is Oc1c2cc(I)cc1Cc1cccc3c1OCCOCCOCCOCCOC1C(=CC=CC1C[C@@H]1C=C(I)C=C(C3)C1O)C2.
What is the InChIKey of (23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol?
The InChIKey is ZJQFZWMCIZWJMM-OYZXXVRDSA-N. The full InChI is InChI=1S/C36H40I2O7/c37-31-19-27-15-23-3-1-4-24-16-28-20-32(38)22-30(34(28)40)18-26-6-2-5-25(17-29(21-31)33(27)39)36(26)45-14-12-43-10-8-41-7-9-42-11-13-44-35(23)24/h1-6,19-23,27,33,35,39-40H,7-18H2/t23?,27-,33?,35?/m1/s1.
What are the key properties of (23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol?
(23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol has a molecular weight of 838.52 g/mol, XLogP of 6.25, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (23R)-25,36-diiodo-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,17,19,24,26,29,31,34(40),35,37-decaene-40,41-diol is sourced from PubChem (CID 58741526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).