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

C46H59NO4 — CID 3522351

About 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

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 (PubChem CID 3522351) has the molecular formula C46H59NO4 and a molecular weight of 689.98 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 3522351
• Molecular Formula: C46H59NO4
• Molecular Weight: 689.98 g/mol
• Exact Mass: 689.44
• IUPAC Name: 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
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCCC1C(O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C46H59NO4/c1-41-23-20-35(48)29-43(41)26-27-45(36(30-43)40(49)32-13-6-3-7-14-32)37(41)21-24-42(2)38(45)22-25-44(42,50)31-47-28-12-19-39(47)46(51,33-15-8-4-9-16-33)34-17-10-5-11-18-34/h4-5,8-11,15-18,26-27,30,32,35,37-39,48,50-51H,3,6-7,12-14,19-25,28-29,31H2,1-2H3
• InChIKey: DIPOFHGOVPPVFW-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.98
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCCC1C(O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 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?

The InChIKey is DIPOFHGOVPPVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59NO4/c1-41-23-20-35(48)29-43(41)26-27-45(36(30-43)40(49)32-13-6-3-7-14-32)37(41)21-24-42(2)38(45)22-25-44(42,50)31-47-28-12-19-39(47)46(51,33-15-8-4-9-16-33)34-17-10-5-11-18-34/h4-5,8-11,15-18,26-27,30,32,35,37-39,48,50-51H,3,6-7,12-14,19-25,28-29,31H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 689.98 g/mol, XLogP of 8.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 3522351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).