(19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol

C32H34FNO4 — CID 146428262

IUPAC(19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol
SMILESCCCc1ccc2c(c1)C1=C(c3ccc(O)cc3OCC1)[C@@H](c1ccc(OCCN3CC(CF)C3)cc1)O2
InChIInChI=1S/C32H34FNO4/c1-2-3-21-4-11-29-28(16-21)26-12-14-37-30-17-24(35)7-10-27(30)31(26)32(38-29)23-5-8-25(9-6-23)36-15-13-34-19-22(18-33)20-34/h4-11,16-17,22,32,35H,2-3,12-15,18-20H2,1H3/t32-/m1/s1
InChIKeyXSASTRIFISVTCE-JGCGQSQUSA-N
MW515.63 g/mol
LogP6.45
Rot. Bonds8

About (19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol

(19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol (PubChem CID 146428262) has the molecular formula C32H34FNO4 and a molecular weight of 515.63 g/mol. Its IUPAC name is (19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol.

Molecular Properties

Compound Name(19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol
PubChem CID146428262
Molecular FormulaC32H34FNO4
Molecular Weight515.63 g/mol
Exact Mass515.25
IUPAC Name(19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol
SMILESCCCc1ccc2c(c1)C1=C(c3ccc(O)cc3OCC1)[C@@H](c1ccc(OCCN3CC(CF)C3)cc1)O2
InChIInChI=1S/C32H34FNO4/c1-2-3-21-4-11-29-28(16-21)26-12-14-37-30-17-24(35)7-10-27(30)31(26)32(38-29)23-5-8-25(9-6-23)36-15-13-34-19-22(18-33)20-34/h4-11,16-17,22,32,35H,2-3,12-15,18-20H2,1H3/t32-/m1/s1
InChIKeyXSASTRIFISVTCE-JGCGQSQUSA-N
XLogP6.45
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol?
The IUPAC name of (19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol (CID 146428262) is (19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol.
What is the SMILES notation for (19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol?
The canonical SMILES for (19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol is CCCc1ccc2c(c1)C1=C(c3ccc(O)cc3OCC1)[C@@H](c1ccc(OCCN3CC(CF)C3)cc1)O2.
What is the InChIKey of (19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol?
The InChIKey is XSASTRIFISVTCE-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H34FNO4/c1-2-3-21-4-11-29-28(16-21)26-12-14-37-30-17-24(35)7-10-27(30)31(26)32(38-29)23-5-8-25(9-6-23)36-15-13-34-19-22(18-33)20-34/h4-11,16-17,22,32,35H,2-3,12-15,18-20H2,1H3/t32-/m1/s1.
What are the key properties of (19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol?
(19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol has a molecular weight of 515.63 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-14-propyl-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol is sourced from PubChem (CID 146428262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).