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

C29H34F3NO5 — CID 118177744

IUPAC(1S,4S,5R,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-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]1Oc1cc(C(F)(F)F)ccn1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C29H34F3NO5/c1-14-12-27-15(2)9-19-21(25(19,3)4)18(22(27)34)10-16-13-36-26(5,6)38-24(16)28(27,35)23(14)37-20-11-17(7-8-33-20)29(30,31)32/h7-8,10-12,15,18-19,21,23-24,35H,9,13H2,1-6H3/t15-,18+,19-,21+,23+,24-,27+,28-/m1/s1
InChIKeyXREVTKMGXHJIAU-JXKVOJQYSA-N
MW533.59 g/mol
LogP5.11
Rot. Bonds2

About (1S,4S,5R,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-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)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (PubChem CID 118177744) has the molecular formula C29H34F3NO5 and a molecular weight of 533.59 g/mol. Its IUPAC name is (1S,4S,5R,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-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)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
PubChem CID118177744
Molecular FormulaC29H34F3NO5
Molecular Weight533.59 g/mol
Exact Mass533.24
IUPAC Name(1S,4S,5R,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-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]1Oc1cc(C(F)(F)F)ccn1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C29H34F3NO5/c1-14-12-27-15(2)9-19-21(25(19,3)4)18(22(27)34)10-16-13-36-26(5,6)38-24(16)28(27,35)23(14)37-20-11-17(7-8-33-20)29(30,31)32/h7-8,10-12,15,18-19,21,23-24,35H,9,13H2,1-6H3/t15-,18+,19-,21+,23+,24-,27+,28-/m1/s1
InChIKeyXREVTKMGXHJIAU-JXKVOJQYSA-N
XLogP5.11
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 55.11
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)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-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)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-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)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (CID 118177744) is (1S,4S,5R,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-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)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-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)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-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]1Oc1cc(C(F)(F)F)ccn1)[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)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The InChIKey is XREVTKMGXHJIAU-JXKVOJQYSA-N. The full InChI is InChI=1S/C29H34F3NO5/c1-14-12-27-15(2)9-19-21(25(19,3)4)18(22(27)34)10-16-13-36-26(5,6)38-24(16)28(27,35)23(14)37-20-11-17(7-8-33-20)29(30,31)32/h7-8,10-12,15,18-19,21,23-24,35H,9,13H2,1-6H3/t15-,18+,19-,21+,23+,24-,27+,28-/m1/s1.
What are the key properties of (1S,4S,5R,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-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)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one has a molecular weight of 533.59 g/mol, XLogP of 5.11, 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)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is sourced from PubChem (CID 118177744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).