(E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol

C26H38INO4 — CID 15119749

IUPAC(E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol
SMILESC/C(=C\C[C@@H](C)/C(I)=C1\CN2CCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C26H38INO4/c1-17(12-13-18(2)24(30)19(3)29)23(27)21-15-28-14-8-11-22(28)26(4,25(21)31)32-16-20-9-6-5-7-10-20/h5-7,9-10,13,17,19,22,24-25,29-31H,8,11-12,14-16H2,1-4H3/b18-13+,23-21-/t17-,19-,22+,24-,25-,26-/m1/s1
InChIKeyWRGZQKOIYHMRBO-XEHNEGFCSA-N
MW555.50 g/mol
LogP4.20
Rot. Bonds8

About (E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol

(E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol (PubChem CID 15119749) has the molecular formula C26H38INO4 and a molecular weight of 555.50 g/mol. Its IUPAC name is (E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol.

Molecular Properties

Compound Name(E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol
PubChem CID15119749
Molecular FormulaC26H38INO4
Molecular Weight555.50 g/mol
Exact Mass555.18
IUPAC Name(E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol
SMILESC/C(=C\C[C@@H](C)/C(I)=C1\CN2CCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C26H38INO4/c1-17(12-13-18(2)24(30)19(3)29)23(27)21-15-28-14-8-11-22(28)26(4,25(21)31)32-16-20-9-6-5-7-10-20/h5-7,9-10,13,17,19,22,24-25,29-31H,8,11-12,14-16H2,1-4H3/b18-13+,23-21-/t17-,19-,22+,24-,25-,26-/m1/s1
InChIKeyWRGZQKOIYHMRBO-XEHNEGFCSA-N
XLogP4.20
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.50
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol?
The IUPAC name of (E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol (CID 15119749) is (E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol.
What is the SMILES notation for (E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol?
The canonical SMILES for (E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol is C/C(=C\C[C@@H](C)/C(I)=C1\CN2CCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O)[C@@H](O)[C@@H](C)O.
What is the InChIKey of (E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol?
The InChIKey is WRGZQKOIYHMRBO-XEHNEGFCSA-N. The full InChI is InChI=1S/C26H38INO4/c1-17(12-13-18(2)24(30)19(3)29)23(27)21-15-28-14-8-11-22(28)26(4,25(21)31)32-16-20-9-6-5-7-10-20/h5-7,9-10,13,17,19,22,24-25,29-31H,8,11-12,14-16H2,1-4H3/b18-13+,23-21-/t17-,19-,22+,24-,25-,26-/m1/s1.
What are the key properties of (E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol?
(E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol has a molecular weight of 555.50 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol is sourced from PubChem (CID 15119749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).