[(1S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-(4-fluorophenyl)prop-2-enoate

C29H33FO7 — CID 87055910

About [(1S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-(4-fluorophenyl)prop-2-enoate

[(1S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 87055910) has the molecular formula C29H33FO7 and a molecular weight of 512.57 g/mol. Its IUPAC name is [(1S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
• PubChem CID: 87055910
• Molecular Formula: C29H33FO7
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: [(1S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
• SMILES: C=C1C(=O)[C@@]23C(CC[C@@H]1[C@H]2OC(=O)/C=C/c1ccc(F)cc1)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
• InChI: InChI=1S/C29H33FO7/c1-15-18-9-10-19-27-14-36-29(35,24(34)22(27)26(2,3)13-12-20(27)31)28(19,23(15)33)25(18)37-21(32)11-6-16-4-7-17(30)8-5-16/h4-8,11,18-20,22,24-25,31,34-35H,1,9-10,12-14H2,2-3H3/b11-6+/t18-,19?,20-,22+,24-,25+,27+,28-,29-/m0/s1
• InChIKey: FHCMNOKMXVGBHJ-QMJAMSMLSA-N
• XLogP: 2.78
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?

The IUPAC name of [(1S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 87055910) is [(1S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-(4-fluorophenyl)prop-2-enoate.

What is the SMILES notation for [(1S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?

The canonical SMILES for [(1S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-(4-fluorophenyl)prop-2-enoate is C=C1C(=O)[C@@]23C(CC[C@@H]1[C@H]2OC(=O)/C=C/c1ccc(F)cc1)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O.

What is the InChIKey of [(1S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?

The InChIKey is FHCMNOKMXVGBHJ-QMJAMSMLSA-N. The full InChI is InChI=1S/C29H33FO7/c1-15-18-9-10-19-27-14-36-29(35,24(34)22(27)26(2,3)13-12-20(27)31)28(19,23(15)33)25(18)37-21(32)11-6-16-4-7-17(30)8-5-16/h4-8,11,18-20,22,24-25,31,34-35H,1,9-10,12-14H2,2-3H3/b11-6+/t18-,19?,20-,22+,24-,25+,27+,28-,29-/m0/s1.

What are the key properties of [(1S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?

[(1S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 512.57 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 87055910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).