(1R,2S,4R,5R,8R,9S,11R)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C27H41NO3 — CID 101155086

IUPAC(1R,2S,4R,5R,8R,9S,11R)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-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(CN(C)C2CCCCC2)[C@]13C(=O)O
InChIInChI=1S/C27H41NO3/c1-17(2)23-12-19-13-26(16-29)22-11-10-18(3)21(22)14-25(19,27(23,26)24(30)31)15-28(4)20-8-6-5-7-9-20/h12,16-22H,5-11,13-15H2,1-4H3,(H,30,31)/t18-,19+,21-,22-,25+,26+,27-/m1/s1
InChIKeyCJJMPPIJFMLDFT-WRPKYBACSA-N
MW427.63 g/mol
LogP5.18
Rot. Bonds6

About (1R,2S,4R,5R,8R,9S,11R)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-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)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 101155086) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is (1R,2S,4R,5R,8R,9S,11R)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-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)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID101155086
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Name(1R,2S,4R,5R,8R,9S,11R)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-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(CN(C)C2CCCCC2)[C@]13C(=O)O
InChIInChI=1S/C27H41NO3/c1-17(2)23-12-19-13-26(16-29)22-11-10-18(3)21(22)14-25(19,27(23,26)24(30)31)15-28(4)20-8-6-5-7-9-20/h12,16-22H,5-11,13-15H2,1-4H3,(H,30,31)/t18-,19+,21-,22-,25+,26+,27-/m1/s1
InChIKeyCJJMPPIJFMLDFT-WRPKYBACSA-N
XLogP5.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-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)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-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)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 101155086) is (1R,2S,4R,5R,8R,9S,11R)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-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)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-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)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-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(CN(C)C2CCCCC2)[C@]13C(=O)O.
What is the InChIKey of (1R,2S,4R,5R,8R,9S,11R)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is CJJMPPIJFMLDFT-WRPKYBACSA-N. The full InChI is InChI=1S/C27H41NO3/c1-17(2)23-12-19-13-26(16-29)22-11-10-18(3)21(22)14-25(19,27(23,26)24(30)31)15-28(4)20-8-6-5-7-9-20/h12,16-22H,5-11,13-15H2,1-4H3,(H,30,31)/t18-,19+,21-,22-,25+,26+,27-/m1/s1.
What are the key properties of (1R,2S,4R,5R,8R,9S,11R)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-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)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 427.63 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,8R,9S,11R)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 101155086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).