(5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C32H47NO7 — CID 5275574

IUPAC(5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)C13C(=O)O
InChIInChI=1S/C32H47NO7/c1-19(2)25-15-22-16-31(18-34)24-8-7-20(3)23(24)17-30(22,32(25,31)27(36)37)11-14-39-26(35)21-9-12-33(13-10-21)28(38)40-29(4,5)6/h15,18-24H,7-14,16-17H2,1-6H3,(H,36,37)/t20-,22?,23?,24?,30?,31?,32?/m1/s1
InChIKeyZWNMYJFCJXASKY-GQGDZCEYSA-N
MW557.73 g/mol
LogP5.49
Rot. Bonds7

About (5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 5275574) has the molecular formula C32H47NO7 and a molecular weight of 557.73 g/mol. Its IUPAC name is (5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID5275574
Molecular FormulaC32H47NO7
Molecular Weight557.73 g/mol
Exact Mass557.34
IUPAC Name(5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)C13C(=O)O
InChIInChI=1S/C32H47NO7/c1-19(2)25-15-22-16-31(18-34)24-8-7-20(3)23(24)17-30(22,32(25,31)27(36)37)11-14-39-26(35)21-9-12-33(13-10-21)28(38)40-29(4,5)6/h15,18-24H,7-14,16-17H2,1-6H3,(H,36,37)/t20-,22?,23?,24?,30?,31?,32?/m1/s1
InChIKeyZWNMYJFCJXASKY-GQGDZCEYSA-N
XLogP5.49
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid with MolForge

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Related Compounds

(1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(heptoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 57280775
(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
tert-butyl (2S,4R)-4-[[(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-1-prop-2-enoxycarbonyl-2-tetracyclo[7.4.0.02,11.04,8]tridec-12-enyl]methoxy]-2-methylpyrrolidine-1-carboxylate
CID 101196150
(1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 5275739
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 177468114
(1R,4R,5R,8R)-2-[(2R,4S,5R)-4-(cyclopentylmethyl)-5-[[4-(2-piperidin-1-ylethyl)piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 89142061
4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 55393223
1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
CID 163304307
(4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 89141996
(4R,5R,8R)-2-[4-(cyclopentylmethyl)-5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 89142116
(4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 89141872
1-O-tert-butyl 4-O-(1-methoxypropan-2-yl) piperidine-1,4-dicarboxylate
CID 68535093

Frequently Asked Questions

What is the IUPAC name of (5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 5275574) is (5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for (5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)C13C(=O)O.
What is the InChIKey of (5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is ZWNMYJFCJXASKY-GQGDZCEYSA-N. The full InChI is InChI=1S/C32H47NO7/c1-19(2)25-15-22-16-31(18-34)24-8-7-20(3)23(24)17-30(22,32(25,31)27(36)37)11-14-39-26(35)21-9-12-33(13-10-21)28(38)40-29(4,5)6/h15,18-24H,7-14,16-17H2,1-6H3,(H,36,37)/t20-,22?,23?,24?,30?,31?,32?/m1/s1.
What are the key properties of (5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 557.73 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-formyl-5-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 5275574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).