9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol

About 9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol

9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol (PubChem CID 10533304) has the molecular formula C34H32I2O6 and a molecular weight of 790.43 g/mol. Its IUPAC name is 9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol.

Molecular Properties

Compound Name	9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol
PubChem CID	10533304
Molecular Formula	C34H32I2O6
Molecular Weight	790.43 g/mol
Exact Mass	790.03
IUPAC Name	9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol
SMILES	Oc1c2cc(I)cc1Cc1cccc3c1OCCOCCOCCOc1c(cccc1C3)Cc1cc(I)cc(c1O)C2
InChI	InChI=1S/C34H32I2O6/c35-29-17-25-14-23-5-1-3-21-13-22-4-2-6-24(34(22)42-12-10-40-8-7-39-9-11-41-33(21)23)15-26-18-30(36)20-28(32(26)38)16-27(19-29)31(25)37/h1-6,17-20,37-38H,7-16H2
InChIKey	PSSUHZDRESLNLY-UHFFFAOYSA-N
XLogP	6.79
TPSA	77.38 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.43
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol?

The IUPAC name of 9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol (CID 10533304) is 9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol.

What is the SMILES notation for 9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol?

The canonical SMILES for 9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol is Oc1c2cc(I)cc1Cc1cccc3c1OCCOCCOCCOc1c(cccc1C3)Cc1cc(I)cc(c1O)C2.

What is the InChIKey of 9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol?

The InChIKey is PSSUHZDRESLNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32I2O6/c35-29-17-25-14-23-5-1-3-21-13-22-4-2-6-24(34(22)42-12-10-40-8-7-39-9-11-41-33(21)23)15-26-18-30(36)20-28(32(26)38)16-27(19-29)31(25)37/h1-6,17-20,37-38H,7-16H2.

What are the key properties of 9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol?

9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol has a molecular weight of 790.43 g/mol, XLogP of 6.79, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol is sourced from PubChem (CID 10533304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).