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

C28H41NO5 — CID 25203893

IUPAC(2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-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(CO[C@H]2CN(C4CC4)C[C@@H](C)O2)C13C(=O)O
InChIInChI=1S/C28H41NO5/c1-16(2)23-9-19-10-26(14-30)22-8-5-17(3)21(22)11-27(19,28(23,26)25(31)32)15-33-24-13-29(20-6-7-20)12-18(4)34-24/h9,14,16-22,24H,5-8,10-13,15H2,1-4H3,(H,31,32)/t17-,18-,19-,21-,22-,24-,26+,27+,28?/m1/s1
InChIKeyAJSOAVVAYLEJRI-JXXKMUCHSA-N
MW471.64 g/mol
LogP4.14
Rot. Bonds7

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

(2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 25203893) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is (2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-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(2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID25203893
Molecular FormulaC28H41NO5
Molecular Weight471.64 g/mol
Exact Mass471.30
IUPAC Name(2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-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(CO[C@H]2CN(C4CC4)C[C@@H](C)O2)C13C(=O)O
InChIInChI=1S/C28H41NO5/c1-16(2)23-9-19-10-26(14-30)22-8-5-17(3)21(22)11-27(19,28(23,26)25(31)32)15-33-24-13-29(20-6-7-20)12-18(4)34-24/h9,14,16-22,24H,5-8,10-13,15H2,1-4H3,(H,31,32)/t17-,18-,19-,21-,22-,24-,26+,27+,28?/m1/s1
InChIKeyAJSOAVVAYLEJRI-JXXKMUCHSA-N
XLogP4.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-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 (2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-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 (2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 25203893) is (2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-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 (2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-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 (2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-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(CO[C@H]2CN(C4CC4)C[C@@H](C)O2)C13C(=O)O.
What is the InChIKey of (2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is AJSOAVVAYLEJRI-JXXKMUCHSA-N. The full InChI is InChI=1S/C28H41NO5/c1-16(2)23-9-19-10-26(14-30)22-8-5-17(3)21(22)11-27(19,28(23,26)25(31)32)15-33-24-13-29(20-6-7-20)12-18(4)34-24/h9,14,16-22,24H,5-8,10-13,15H2,1-4H3,(H,31,32)/t17-,18-,19-,21-,22-,24-,26+,27+,28?/m1/s1.
What are the key properties of (2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-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 471.64 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-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 25203893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).