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

C29H34F3NO5 — CID 118177747

About (1S,4S,5R,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[6-(trifluoromethyl)pyridin-2-yl]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-[6-(trifluoromethyl)pyridin-2-yl]oxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (PubChem CID 118177747) has the molecular formula C29H34F3NO5 and a molecular weight of 533.60 g/mol. Its IUPAC name is (1S,4S,5R,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[6-(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-[6-(trifluoromethyl)pyridin-2-yl]oxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
• PubChem CID: 118177747
• Molecular Formula: C29H34F3NO5
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: (1S,4S,5R,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
• SMILES: C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C4COC(O[C@H]4[C@]5([C@@]1(C3=O)C=C([C@@H]5OC6=CC=CC(=N6)C(F)(F)F)C)O)(C)C
• InChI: InChI=1S/C29H34F3NO5/c1-14-12-27-15(2)10-18-21(25(18,3)4)17(22(27)34)11-16-13-36-26(5,6)38-24(16)28(27,35)23(14)37-20-9-7-8-19(33-20)29(30,31)32/h7-9,11-12,15,17-18,21,23-24,35H,10,13H2,1-6H3/t15-,17+,18-,21+,23+,24-,27+,28-/m1/s1
• InChIKey: UFAAWNOZRVXSKM-SPJIAIKDSA-N
• XLogP: 3.80
• TPSA: 77.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: 1100

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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-[6-(trifluoromethyl)pyridin-2-yl]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-[6-(trifluoromethyl)pyridin-2-yl]oxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (CID 118177747) is (1S,4S,5R,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[[6-(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-[6-(trifluoromethyl)pyridin-2-yl]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-[6-(trifluoromethyl)pyridin-2-yl]oxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C4COC(O[C@H]4[C@]5([C@@]1(C3=O)C=C([C@@H]5OC6=CC=CC(=N6)C(F)(F)F)C)O)(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-[6-(trifluoromethyl)pyridin-2-yl]oxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?

The InChIKey is UFAAWNOZRVXSKM-SPJIAIKDSA-N. The full InChI is InChI=1S/C29H34F3NO5/c1-14-12-27-15(2)10-18-21(25(18,3)4)17(22(27)34)11-16-13-36-26(5,6)38-24(16)28(27,35)23(14)37-20-9-7-8-19(33-20)29(30,31)32/h7-9,11-12,15,17-18,21,23-24,35H,10,13H2,1-6H3/t15-,17+,18-,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-[6-(trifluoromethyl)pyridin-2-yl]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-[6-(trifluoromethyl)pyridin-2-yl]oxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one has a molecular weight of 533.60 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 9 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-[6-(trifluoromethyl)pyridin-2-yl]oxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is sourced from PubChem (CID 118177747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).