(1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid

C29H32FNO6 — CID 90719293

IUPAC(1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid
SMILESCNc1ccc(C(=O)O[C@]2(C(=O)O)[C@H](C)CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]45O[C@H]5C[C@@]32C)cc1
InChIInChI=1S/C29H32FNO6/c1-15-11-19-20-13-22(30)21-12-18(32)9-10-26(21,2)29(20)23(36-29)14-27(19,3)28(15,25(34)35)37-24(33)16-5-7-17(31-4)8-6-16/h5-10,12,15,19-20,22-23,31H,11,13-14H2,1-4H3,(H,34,35)/t15-,19?,20?,22+,23+,26+,27+,28+,29-/m1/s1
InChIKeyZGJCWZXEPGRGMA-KENNPRBOSA-N
MW509.57 g/mol
LogP4.34
Rot. Bonds4

About (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid

(1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid (PubChem CID 90719293) has the molecular formula C29H32FNO6 and a molecular weight of 509.57 g/mol. Its IUPAC name is (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid
PubChem CID90719293
Molecular FormulaC29H32FNO6
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name(1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid
SMILESCNc1ccc(C(=O)O[C@]2(C(=O)O)[C@H](C)CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]45O[C@H]5C[C@@]32C)cc1
InChIInChI=1S/C29H32FNO6/c1-15-11-19-20-13-22(30)21-12-18(32)9-10-26(21,2)29(20)23(36-29)14-27(19,3)28(15,25(34)35)37-24(33)16-5-7-17(31-4)8-6-16/h5-10,12,15,19-20,22-23,31H,11,13-14H2,1-4H3,(H,34,35)/t15-,19?,20?,22+,23+,26+,27+,28+,29-/m1/s1
InChIKeyZGJCWZXEPGRGMA-KENNPRBOSA-N
XLogP4.34
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid?
The IUPAC name of (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid (CID 90719293) is (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid.
What is the SMILES notation for (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid?
The canonical SMILES for (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid is CNc1ccc(C(=O)O[C@]2(C(=O)O)[C@H](C)CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]45O[C@H]5C[C@@]32C)cc1.
What is the InChIKey of (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid?
The InChIKey is ZGJCWZXEPGRGMA-KENNPRBOSA-N. The full InChI is InChI=1S/C29H32FNO6/c1-15-11-19-20-13-22(30)21-12-18(32)9-10-26(21,2)29(20)23(36-29)14-27(19,3)28(15,25(34)35)37-24(33)16-5-7-17(31-4)8-6-16/h5-10,12,15,19-20,22-23,31H,11,13-14H2,1-4H3,(H,34,35)/t15-,19?,20?,22+,23+,26+,27+,28+,29-/m1/s1.
What are the key properties of (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid?
(1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid has a molecular weight of 509.57 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-(methylamino)benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid is sourced from PubChem (CID 90719293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).