(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C29H42F3NO6 — CID 101196048

IUPAC(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)CN(CCC(F)(F)F)C[C@@H]2O)[C@]13C(=O)O
InChIInChI=1S/C29H42F3NO6/c1-16(2)22-9-19-10-26(14-34)21-6-5-17(3)20(21)11-27(19,29(22,26)25(36)37)15-38-24-23(35)13-33(12-18(4)39-24)8-7-28(30,31)32/h9,14,16-21,23-24,35H,5-8,10-13,15H2,1-4H3,(H,36,37)/t17-,18-,19+,20-,21-,23+,24-,26+,27+,29+/m1/s1
InChIKeyISJDLOTYIAYVNO-NRQOHHRXSA-N
MW557.65 g/mol
LogP4.29
Rot. Bonds8

About (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 101196048) has the molecular formula C29H42F3NO6 and a molecular weight of 557.65 g/mol. Its IUPAC name is (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID101196048
Molecular FormulaC29H42F3NO6
Molecular Weight557.65 g/mol
Exact Mass557.30
IUPAC Name(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)CN(CCC(F)(F)F)C[C@@H]2O)[C@]13C(=O)O
InChIInChI=1S/C29H42F3NO6/c1-16(2)22-9-19-10-26(14-34)21-6-5-17(3)20(21)11-27(19,29(22,26)25(36)37)15-38-24-23(35)13-33(12-18(4)39-24)8-7-28(30,31)32/h9,14,16-21,23-24,35H,5-8,10-13,15H2,1-4H3,(H,36,37)/t17-,18-,19+,20-,21-,23+,24-,26+,27+,29+/m1/s1
InChIKeyISJDLOTYIAYVNO-NRQOHHRXSA-N
XLogP4.29
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 101196048) is (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)CN(CCC(F)(F)F)C[C@@H]2O)[C@]13C(=O)O.
What is the InChIKey of (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is ISJDLOTYIAYVNO-NRQOHHRXSA-N. The full InChI is InChI=1S/C29H42F3NO6/c1-16(2)22-9-19-10-26(14-34)21-6-5-17(3)20(21)11-27(19,29(22,26)25(36)37)15-38-24-23(35)13-33(12-18(4)39-24)8-7-28(30,31)32/h9,14,16-21,23-24,35H,5-8,10-13,15H2,1-4H3,(H,36,37)/t17-,18-,19+,20-,21-,23+,24-,26+,27+,29+/m1/s1.
What are the key properties of (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 557.65 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 101196048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).