(1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

C25H30FNO5 — CID 129235043

IUPAC(1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1Oc1ncccc1F)C1C(C[C@H]3C)C1(C)C
InChIInChI=1S/C25H30FNO5/c1-12-10-24-13(2)8-16-18(23(16,3)4)15(20(24)30)9-14(11-28)19(29)25(24,31)21(12)32-22-17(26)6-5-7-27-22/h5-7,9-10,13,15-16,18-19,21,28-29,31H,8,11H2,1-4H3/t13-,15+,16?,18?,19-,21+,24+,25+/m1/s1
InChIKeyBKYRGOHTQNBFGP-LPSBCOBLSA-N
MW443.52 g/mol
LogP2.44
Rot. Bonds3

About (1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

(1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (PubChem CID 129235043) has the molecular formula C25H30FNO5 and a molecular weight of 443.52 g/mol. Its IUPAC name is (1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.

Molecular Properties

Compound Name(1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
PubChem CID129235043
Molecular FormulaC25H30FNO5
Molecular Weight443.52 g/mol
Exact Mass443.21
IUPAC Name(1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1Oc1ncccc1F)C1C(C[C@H]3C)C1(C)C
InChIInChI=1S/C25H30FNO5/c1-12-10-24-13(2)8-16-18(23(16,3)4)15(20(24)30)9-14(11-28)19(29)25(24,31)21(12)32-22-17(26)6-5-7-27-22/h5-7,9-10,13,15-16,18-19,21,28-29,31H,8,11H2,1-4H3/t13-,15+,16?,18?,19-,21+,24+,25+/m1/s1
InChIKeyBKYRGOHTQNBFGP-LPSBCOBLSA-N
XLogP2.44
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The IUPAC name of (1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (CID 129235043) is (1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.
What is the SMILES notation for (1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The canonical SMILES for (1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1Oc1ncccc1F)C1C(C[C@H]3C)C1(C)C.
What is the InChIKey of (1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The InChIKey is BKYRGOHTQNBFGP-LPSBCOBLSA-N. The full InChI is InChI=1S/C25H30FNO5/c1-12-10-24-13(2)8-16-18(23(16,3)4)15(20(24)30)9-14(11-28)19(29)25(24,31)21(12)32-22-17(26)6-5-7-27-22/h5-7,9-10,13,15-16,18-19,21,28-29,31H,8,11H2,1-4H3/t13-,15+,16?,18?,19-,21+,24+,25+/m1/s1.
What are the key properties of (1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
(1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one has a molecular weight of 443.52 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6R,9S,14R)-4-[(3-fluoro-2-pyridinyl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is sourced from PubChem (CID 129235043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).