(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione

C23H38INO5 — CID 162458843

IUPAC(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione
SMILESC/C(=C\I)[C@@H]1C/C=C(/CO)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
InChIInChI=1S/C23H38INO5/c1-14-7-6-8-17(13-26)9-10-18(15(2)12-24)25-20(28)11-19(27)23(4,5)22(30)16(3)21(14)29/h9,12,14,16,18-19,21,26-27,29H,6-8,10-11,13H2,1-5H3,(H,25,28)/b15-12+,17-9+/t14-,16+,18-,19-,21-/m0/s1
InChIKeyZAPQYJDWHCREFN-BSXRWRRKSA-N
MW535.46 g/mol
LogP3.28
Rot. Bonds2

About (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione (PubChem CID 162458843) has the molecular formula C23H38INO5 and a molecular weight of 535.46 g/mol. Its IUPAC name is (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione
PubChem CID162458843
Molecular FormulaC23H38INO5
Molecular Weight535.46 g/mol
Exact Mass535.18
IUPAC Name(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione
SMILESC/C(=C\I)[C@@H]1C/C=C(/CO)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
InChIInChI=1S/C23H38INO5/c1-14-7-6-8-17(13-26)9-10-18(15(2)12-24)25-20(28)11-19(27)23(4,5)22(30)16(3)21(14)29/h9,12,14,16,18-19,21,26-27,29H,6-8,10-11,13H2,1-5H3,(H,25,28)/b15-12+,17-9+/t14-,16+,18-,19-,21-/m0/s1
InChIKeyZAPQYJDWHCREFN-BSXRWRRKSA-N
XLogP3.28
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.46
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione (CID 162458843) is (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione is C/C(=C\I)[C@@H]1C/C=C(/CO)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1.
What is the InChIKey of (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione?
The InChIKey is ZAPQYJDWHCREFN-BSXRWRRKSA-N. The full InChI is InChI=1S/C23H38INO5/c1-14-7-6-8-17(13-26)9-10-18(15(2)12-24)25-20(28)11-19(27)23(4,5)22(30)16(3)21(14)29/h9,12,14,16,18-19,21,26-27,29H,6-8,10-11,13H2,1-5H3,(H,25,28)/b15-12+,17-9+/t14-,16+,18-,19-,21-/m0/s1.
What are the key properties of (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione has a molecular weight of 535.46 g/mol, XLogP of 3.28, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 162458843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).