cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C38H53N3O3 — CID 6725264

IUPACcyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)C4CCCCC4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C38H53N3O3/c1-34-14-11-28(42)24-36(34)17-18-38(29(25-36)33(43)27-8-4-3-5-9-27)30(34)12-15-35(2)31(38)13-16-37(35,44)26-40-20-22-41(23-21-40)32-10-6-7-19-39-32/h6-7,10,17-19,25,27-28,30-31,42,44H,3-5,8-9,11-16,20-24,26H2,1-2H3/t28?,30-,31-,34-,35+,36+,37-,38-/m1/s1
InChIKeyCXUNPLTWZOWHMZ-SWPAKZBPSA-N
MW599.86 g/mol
LogP5.94
Rot. Bonds5

About cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 6725264) has the molecular formula C38H53N3O3 and a molecular weight of 599.86 g/mol. Its IUPAC name is cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID6725264
Molecular FormulaC38H53N3O3
Molecular Weight599.86 g/mol
Exact Mass599.41
IUPAC Namecyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)C4CCCCC4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C38H53N3O3/c1-34-14-11-28(42)24-36(34)17-18-38(29(25-36)33(43)27-8-4-3-5-9-27)30(34)12-15-35(2)31(38)13-16-37(35,44)26-40-20-22-41(23-21-40)32-10-6-7-19-39-32/h6-7,10,17-19,25,27-28,30-31,42,44H,3-5,8-9,11-16,20-24,26H2,1-2H3/t28?,30-,31-,34-,35+,36+,37-,38-/m1/s1
InChIKeyCXUNPLTWZOWHMZ-SWPAKZBPSA-N
XLogP5.94
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.86
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 6725264) is cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)C4CCCCC4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is CXUNPLTWZOWHMZ-SWPAKZBPSA-N. The full InChI is InChI=1S/C38H53N3O3/c1-34-14-11-28(42)24-36(34)17-18-38(29(25-36)33(43)27-8-4-3-5-9-27)30(34)12-15-35(2)31(38)13-16-37(35,44)26-40-20-22-41(23-21-40)32-10-6-7-19-39-32/h6-7,10,17-19,25,27-28,30-31,42,44H,3-5,8-9,11-16,20-24,26H2,1-2H3/t28?,30-,31-,34-,35+,36+,37-,38-/m1/s1.
What are the key properties of cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 599.86 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 6725264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).