(1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one

C28H34FNO5 — CID 118177743

IUPAC(1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1ncccc1F)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C28H34FNO5/c1-14-12-27-15(2)10-18-20(25(18,3)4)17(21(27)31)11-16-13-33-26(5,6)35-23(16)28(27,32)22(14)34-24-19(29)8-7-9-30-24/h7-9,11-12,15,17-18,20,22-23,32H,10,13H2,1-6H3/t15-,17+,18-,20+,22+,23-,27+,28-/m1/s1
InChIKeyNLQZVUMOPMICKZ-UABCJLKCSA-N
MW483.58 g/mol
LogP4.23
Rot. Bonds2

About (1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one

(1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (PubChem CID 118177743) has the molecular formula C28H34FNO5 and a molecular weight of 483.58 g/mol. Its IUPAC name is (1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.

Molecular Properties

Compound Name(1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
PubChem CID118177743
Molecular FormulaC28H34FNO5
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name(1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1ncccc1F)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C28H34FNO5/c1-14-12-27-15(2)10-18-20(25(18,3)4)17(21(27)31)11-16-13-33-26(5,6)35-23(16)28(27,32)22(14)34-24-19(29)8-7-9-30-24/h7-9,11-12,15,17-18,20,22-23,32H,10,13H2,1-6H3/t15-,17+,18-,20+,22+,23-,27+,28-/m1/s1
InChIKeyNLQZVUMOPMICKZ-UABCJLKCSA-N
XLogP4.23
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The IUPAC name of (1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (CID 118177743) is (1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.
What is the SMILES notation for (1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The canonical SMILES for (1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is CC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1ncccc1F)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The InChIKey is NLQZVUMOPMICKZ-UABCJLKCSA-N. The full InChI is InChI=1S/C28H34FNO5/c1-14-12-27-15(2)10-18-20(25(18,3)4)17(21(27)31)11-16-13-33-26(5,6)35-23(16)28(27,32)22(14)34-24-19(29)8-7-9-30-24/h7-9,11-12,15,17-18,20,22-23,32H,10,13H2,1-6H3/t15-,17+,18-,20+,22+,23-,27+,28-/m1/s1.
What are the key properties of (1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
(1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one has a molecular weight of 483.58 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R,13S,14R,16R,18R)-4-[(3-fluoro-2-pyridinyl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is sourced from PubChem (CID 118177743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).