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

C33H51NO3 — CID 6725087

IUPACcyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCCCN(C)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)C3CCCCC3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
InChIInChI=1S/C33H51NO3/c1-5-19-34(4)22-32(37)16-13-27-30(32,3)15-12-26-29(2)14-11-24(35)20-31(29)17-18-33(26,27)25(21-31)28(36)23-9-7-6-8-10-23/h17-18,21,23-24,26-27,35,37H,5-16,19-20,22H2,1-4H3/t24?,26-,27-,29-,30+,31+,32-,33-/m1/s1
InChIKeyXUTMTVULRZNNRB-FMNSBWKRSA-N
MW509.78 g/mol
LogP6.07
Rot. Bonds6

About cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]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-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 6725087) has the molecular formula C33H51NO3 and a molecular weight of 509.78 g/mol. Its IUPAC name is cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]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-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID6725087
Molecular FormulaC33H51NO3
Molecular Weight509.78 g/mol
Exact Mass509.39
IUPAC Namecyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCCCN(C)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)C3CCCCC3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
InChIInChI=1S/C33H51NO3/c1-5-19-34(4)22-32(37)16-13-27-30(32,3)15-12-26-29(2)14-11-24(35)20-31(29)17-18-33(26,27)25(21-31)28(36)23-9-7-6-8-10-23/h17-18,21,23-24,26-27,35,37H,5-16,19-20,22H2,1-4H3/t24?,26-,27-,29-,30+,31+,32-,33-/m1/s1
InChIKeyXUTMTVULRZNNRB-FMNSBWKRSA-N
XLogP6.07
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.78
LogP ≤ 56.07
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-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]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-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 6725087) is cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]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-[[methyl(propyl)amino]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-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CCCN(C)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)C3CCCCC3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C.
What is the InChIKey of cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is XUTMTVULRZNNRB-FMNSBWKRSA-N. The full InChI is InChI=1S/C33H51NO3/c1-5-19-34(4)22-32(37)16-13-27-30(32,3)15-12-26-29(2)14-11-24(35)20-31(29)17-18-33(26,27)25(21-31)28(36)23-9-7-6-8-10-23/h17-18,21,23-24,26-27,35,37H,5-16,19-20,22H2,1-4H3/t24?,26-,27-,29-,30+,31+,32-,33-/m1/s1.
What are the key properties of cyclohexyl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]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-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 509.78 g/mol, XLogP of 6.07, 6 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-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 6725087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).