1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide

C36H48N2O5 — CID 6725142

IUPAC1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide
SMILESCOc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN6CCC(C(N)=O)CC6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1
InChIInChI=1S/C36H48N2O5/c1-32-13-8-25(39)20-34(32)16-17-36(27(21-34)30(40)23-4-6-26(43-3)7-5-23)28(32)9-14-33(2)29(36)10-15-35(33,42)22-38-18-11-24(12-19-38)31(37)41/h4-7,16-17,21,24-25,28-29,39,42H,8-15,18-20,22H2,1-3H3,(H2,37,41)/t25?,28-,29-,32-,33+,34+,35-,36-/m1/s1
InChIKeyXXOLBJDBUWNSBH-XWBFFVHGSA-N
MW588.79 g/mol
LogP4.67
Rot. Bonds6

About 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide

1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide (PubChem CID 6725142) has the molecular formula C36H48N2O5 and a molecular weight of 588.79 g/mol. Its IUPAC name is 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide
PubChem CID6725142
Molecular FormulaC36H48N2O5
Molecular Weight588.79 g/mol
Exact Mass588.36
IUPAC Name1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide
SMILESCOc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN6CCC(C(N)=O)CC6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1
InChIInChI=1S/C36H48N2O5/c1-32-13-8-25(39)20-34(32)16-17-36(27(21-34)30(40)23-4-6-26(43-3)7-5-23)28(32)9-14-33(2)29(36)10-15-35(33,42)22-38-18-11-24(12-19-38)31(37)41/h4-7,16-17,21,24-25,28-29,39,42H,8-15,18-20,22H2,1-3H3,(H2,37,41)/t25?,28-,29-,32-,33+,34+,35-,36-/m1/s1
InChIKeyXXOLBJDBUWNSBH-XWBFFVHGSA-N
XLogP4.67
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.79
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide (CID 6725142) is 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide is COc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN6CCC(C(N)=O)CC6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1.
What is the InChIKey of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide?
The InChIKey is XXOLBJDBUWNSBH-XWBFFVHGSA-N. The full InChI is InChI=1S/C36H48N2O5/c1-32-13-8-25(39)20-34(32)16-17-36(27(21-34)30(40)23-4-6-26(43-3)7-5-23)28(32)9-14-33(2)29(36)10-15-35(33,42)22-38-18-11-24(12-19-38)31(37)41/h4-7,16-17,21,24-25,28-29,39,42H,8-15,18-20,22H2,1-3H3,(H2,37,41)/t25?,28-,29-,32-,33+,34+,35-,36-/m1/s1.
What are the key properties of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide?
1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide has a molecular weight of 588.79 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 6725142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).