6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol

C41H61NO3 — CID 163125606

About 6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol

6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol (PubChem CID 163125606) has the molecular formula C41H61NO3 and a molecular weight of 615.94 g/mol. Its IUPAC name is 6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol.

Molecular Properties

• Compound Name: 6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
• PubChem CID: 163125606
• Molecular Formula: C41H61NO3
• Molecular Weight: 615.94 g/mol
• Exact Mass: 615.47
• IUPAC Name: 6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
• SMILES: CC1CCC2N(C1)CC1C3CC4C(CC(O)C5CC(O)CCC54C)C3CCC1C2(O)C1CC2CCC(c3ccccc3)C(C2)C1
• InChI: InChI=1S/C41H61NO3/c1-24-8-13-39-41(45,28-17-25-9-10-30(27(16-25)18-28)26-6-4-3-5-7-26)35-12-11-31-32(34(35)23-42(39)22-24)20-36-33(31)21-38(44)37-19-29(43)14-15-40(36,37)2/h3-7,24-25,27-39,43-45H,8-23H2,1-2H3
• InChIKey: DEDMSZQHWWXYFM-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 63.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.94
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol?

The IUPAC name of 6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol (CID 163125606) is 6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol.

What is the SMILES notation for 6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol?

The canonical SMILES for 6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol is CC1CCC2N(C1)CC1C3CC4C(CC(O)C5CC(O)CCC54C)C3CCC1C2(O)C1CC2CCC(c3ccccc3)C(C2)C1.

What is the InChIKey of 6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol?

The InChIKey is DEDMSZQHWWXYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61NO3/c1-24-8-13-39-41(45,28-17-25-9-10-30(27(16-25)18-28)26-6-4-3-5-7-26)35-12-11-31-32(34(35)23-42(39)22-24)20-36-33(31)21-38(44)37-19-29(43)14-15-40(36,37)2/h3-7,24-25,27-39,43-45H,8-23H2,1-2H3.

What are the key properties of 6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol?

6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol has a molecular weight of 615.94 g/mol, XLogP of 7.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol is sourced from PubChem (CID 163125606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).