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

C34H51NO3 — CID 6725131

IUPACcyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-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)CN1CCCCC1
InChIInChI=1S/C34H51NO3/c1-30-14-11-25(36)21-32(30)17-18-34(26(22-32)29(37)24-9-5-3-6-10-24)27(30)12-15-31(2)28(34)13-16-33(31,38)23-35-19-7-4-8-20-35/h17-18,22,24-25,27-28,36,38H,3-16,19-21,23H2,1-2H3/t25?,27-,28-,30-,31+,32+,33-,34-/m1/s1
InChIKeyNTEDYSAAZCIVBU-XUYMXCAZSA-N
MW521.79 g/mol
LogP6.21
Rot. Bonds4

About cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 6725131) has the molecular formula C34H51NO3 and a molecular weight of 521.79 g/mol. Its IUPAC name is cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID6725131
Molecular FormulaC34H51NO3
Molecular Weight521.79 g/mol
Exact Mass521.39
IUPAC Namecyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-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)CN1CCCCC1
InChIInChI=1S/C34H51NO3/c1-30-14-11-25(36)21-32(30)17-18-34(26(22-32)29(37)24-9-5-3-6-10-24)27(30)12-15-31(2)28(34)13-16-33(31,38)23-35-19-7-4-8-20-35/h17-18,22,24-25,27-28,36,38H,3-16,19-21,23H2,1-2H3/t25?,27-,28-,30-,31+,32+,33-,34-/m1/s1
InChIKeyNTEDYSAAZCIVBU-XUYMXCAZSA-N
XLogP6.21
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.79
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 6725131) is cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-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)CN1CCCCC1.
What is the InChIKey of cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is NTEDYSAAZCIVBU-XUYMXCAZSA-N. The full InChI is InChI=1S/C34H51NO3/c1-30-14-11-25(36)21-32(30)17-18-34(26(22-32)29(37)24-9-5-3-6-10-24)27(30)12-15-31(2)28(34)13-16-33(31,38)23-35-19-7-4-8-20-35/h17-18,22,24-25,27-28,36,38H,3-16,19-21,23H2,1-2H3/t25?,27-,28-,30-,31+,32+,33-,34-/m1/s1.
What are the key properties of cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 521.79 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 6725131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).