cyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C38H52N2O5 — CID 4051346

IUPACcyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C38H52N2O5/c1-34-13-10-27(41)23-36(34)16-17-38(28(24-36)32(42)26-7-4-3-5-8-26)30(34)11-14-35(2)31(38)12-15-37(35,44)25-39-18-20-40(21-19-39)33(43)29-9-6-22-45-29/h6,9,16-17,22,24,26-27,30-31,41,44H,3-5,7-8,10-15,18-21,23,25H2,1-2H3
InChIKeyHQMVESQRRKBKIQ-UHFFFAOYSA-N
MW616.84 g/mol
LogP5.78
Rot. Bonds5

About cyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

cyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 4051346) has the molecular formula C38H52N2O5 and a molecular weight of 616.84 g/mol. Its IUPAC name is cyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Namecyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID4051346
Molecular FormulaC38H52N2O5
Molecular Weight616.84 g/mol
Exact Mass616.39
IUPAC Namecyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C38H52N2O5/c1-34-13-10-27(41)23-36(34)16-17-38(28(24-36)32(42)26-7-4-3-5-8-26)30(34)11-14-35(2)31(38)12-15-37(35,44)25-39-18-20-40(21-19-39)33(43)29-9-6-22-45-29/h6,9,16-17,22,24,26-27,30-31,41,44H,3-5,7-8,10-15,18-21,23,25H2,1-2H3
InChIKeyHQMVESQRRKBKIQ-UHFFFAOYSA-N
XLogP5.78
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.84
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-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

Related Compounds

cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 4547302
cyclohexyl-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 3522351
3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 4300897
[(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
CID 6725331
[4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 6724875
[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone
CID 3314996
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
2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
CID 5202986
[(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]-(4-phenylphenyl)methanone
CID 6725267
[(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-propylamino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone
CID 6725796
2-(2-chloro-6-fluorophenyl)-1-[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]ethanone
CID 5212103
[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone
CID 3555338

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of cyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 4051346) is cyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for cyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for cyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of cyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is HQMVESQRRKBKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N2O5/c1-34-13-10-27(41)23-36(34)16-17-38(28(24-36)32(42)26-7-4-3-5-8-26)30(34)11-14-35(2)31(38)12-15-37(35,44)25-39-18-20-40(21-19-39)33(43)29-9-6-22-45-29/h6,9,16-17,22,24,26-27,30-31,41,44H,3-5,7-8,10-15,18-21,23,25H2,1-2H3.
What are the key properties of cyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
cyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 616.84 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 4051346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).