(4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

C32H45NO5 — CID 23351622

IUPAC(4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC#CCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)OC(/C(C)=C/c2ccccn2)C/C=C(/CC)CCC[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H45NO5/c1-7-9-16-26-30(36)22(3)13-12-14-24(8-2)17-18-27(23(4)20-25-15-10-11-19-33-25)38-29(35)21-28(34)32(5,6)31(26)37/h1,10-11,15,17,19-20,22,26-28,30,34,36H,8-9,12-14,16,18,21H2,2-6H3/b23-20+,24-17-/t22-,26-,27?,28+,30+/m1/s1
InChIKeyYDJNSVJURCRLKB-VQYJOWFBSA-N
MW523.71 g/mol
LogP5.68
Rot. Bonds5

About (4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 23351622) has the molecular formula C32H45NO5 and a molecular weight of 523.71 g/mol. Its IUPAC name is (4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID23351622
Molecular FormulaC32H45NO5
Molecular Weight523.71 g/mol
Exact Mass523.33
IUPAC Name(4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC#CCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)OC(/C(C)=C/c2ccccn2)C/C=C(/CC)CCC[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H45NO5/c1-7-9-16-26-30(36)22(3)13-12-14-24(8-2)17-18-27(23(4)20-25-15-10-11-19-33-25)38-29(35)21-28(34)32(5,6)31(26)37/h1,10-11,15,17,19-20,22,26-28,30,34,36H,8-9,12-14,16,18,21H2,2-6H3/b23-20+,24-17-/t22-,26-,27?,28+,30+/m1/s1
InChIKeyYDJNSVJURCRLKB-VQYJOWFBSA-N
XLogP5.68
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10141722
(1S,3S,7S,10R,11R,12R,16S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 25151499
(1S,3S,7S,10R,11R,12R,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 25151678
(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90984970
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 90752548
(1S,3S,7S,10R,11S,12S,16R)-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87584599
(10R,11S,12S,16R)-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 173215212
(1S,3S,7S,12S,16R)-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87695907
16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 151871802
(3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 11555337
(4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10206955
(1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10391457

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 23351622) is (4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is C#CCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)OC(/C(C)=C/c2ccccn2)C/C=C(/CC)CCC[C@@H](C)[C@@H]1O.
What is the InChIKey of (4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is YDJNSVJURCRLKB-VQYJOWFBSA-N. The full InChI is InChI=1S/C32H45NO5/c1-7-9-16-26-30(36)22(3)13-12-14-24(8-2)17-18-27(23(4)20-25-15-10-11-19-33-25)38-29(35)21-28(34)32(5,6)31(26)37/h1,10-11,15,17,19-20,22,26-28,30,34,36H,8-9,12-14,16,18,21H2,2-6H3/b23-20+,24-17-/t22-,26-,27?,28+,30+/m1/s1.
What are the key properties of (4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 523.71 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 23351622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).