(1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C32H44FN3O5 — CID 137432804

IUPAC(1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1ccn(-c2ccc(N)cc2F)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1
InChIInChI=1S/C32H44FN3O5/c1-19-8-7-13-32(6)27(41-32)18-26(40-28(37)11-14-31(4,5)30(39)21(3)29(19)38)20(2)16-23-12-15-36(35-23)25-10-9-22(34)17-24(25)33/h9-10,12,15-17,19,21,26-27,29,38H,7-8,11,13-14,18,34H2,1-6H3/b20-16+/t19-,21+,26-,27-,29-,32+/m0/s1
InChIKeyWEVHNRKDFXIYOA-HJPOXOBVSA-N
MW569.72 g/mol
LogP5.65
Rot. Bonds3

About (1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 137432804) has the molecular formula C32H44FN3O5 and a molecular weight of 569.72 g/mol. Its IUPAC name is (1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID137432804
Molecular FormulaC32H44FN3O5
Molecular Weight569.72 g/mol
Exact Mass569.33
IUPAC Name(1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1ccn(-c2ccc(N)cc2F)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1
InChIInChI=1S/C32H44FN3O5/c1-19-8-7-13-32(6)27(41-32)18-26(40-28(37)11-14-31(4,5)30(39)21(3)29(19)38)20(2)16-23-12-15-36(35-23)25-10-9-22(34)17-24(25)33/h9-10,12,15-17,19,21,26-27,29,38H,7-8,11,13-14,18,34H2,1-6H3/b20-16+/t19-,21+,26-,27-,29-,32+/m0/s1
InChIKeyWEVHNRKDFXIYOA-HJPOXOBVSA-N
XLogP5.65
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.72
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 137432804) is (1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1ccn(-c2ccc(N)cc2F)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1.
What is the InChIKey of (1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is WEVHNRKDFXIYOA-HJPOXOBVSA-N. The full InChI is InChI=1S/C32H44FN3O5/c1-19-8-7-13-32(6)27(41-32)18-26(40-28(37)11-14-31(4,5)30(39)21(3)29(19)38)20(2)16-23-12-15-36(35-23)25-10-9-22(34)17-24(25)33/h9-10,12,15-17,19,21,26-27,29,38H,7-8,11,13-14,18,34H2,1-6H3/b20-16+/t19-,21+,26-,27-,29-,32+/m0/s1.
What are the key properties of (1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 569.72 g/mol, XLogP of 5.65, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 137432804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).