12-[1-[4-(benzylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C52H80N2O10 — CID 57261194

About 12-[1-[4-(benzylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

12-[1-[4-(benzylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 57261194) has the molecular formula C52H80N2O10 and a molecular weight of 893.22 g/mol. Its IUPAC name is 12-[1-[4-(benzylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: 12-[1-[4-(benzylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 57261194
• Molecular Formula: C52H80N2O10
• Molecular Weight: 893.22 g/mol
• Exact Mass: 892.58
• IUPAC Name: 12-[1-[4-(benzylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: CCCOC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)CC(C)=CC(CC)C(=O)CCC2C)C(OC)CC3C)CCC1NCc1ccccc1
• InChI: InChI=1S/C52H80N2O10/c1-10-25-62-44-31-39(21-22-41(44)53-32-38-17-13-12-14-18-38)29-36(6)47-35(5)20-23-43(55)40(11-2)27-33(3)26-34(4)28-45(60-8)48-46(61-9)30-37(7)52(59,64-48)49(56)50(57)54-24-16-15-19-42(54)51(58)63-47/h12-14,17-18,27,29,34-35,37,39-42,44-48,53,59H,10-11,15-16,19-26,28,30-32H2,1-9H3
• InChIKey: HQTRTBJCIIIRJK-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 149.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.22
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[1-[4-(benzylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of 12-[1-[4-(benzylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 57261194) is 12-[1-[4-(benzylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

What is the SMILES notation for 12-[1-[4-(benzylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for 12-[1-[4-(benzylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is CCCOC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)CC(C)=CC(CC)C(=O)CCC2C)C(OC)CC3C)CCC1NCc1ccccc1.

What is the InChIKey of 12-[1-[4-(benzylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The InChIKey is HQTRTBJCIIIRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H80N2O10/c1-10-25-62-44-31-39(21-22-41(44)53-32-38-17-13-12-14-18-38)29-36(6)47-35(5)20-23-43(55)40(11-2)27-33(3)26-34(4)28-45(60-8)48-46(61-9)30-37(7)52(59,64-48)49(56)50(57)54-24-16-15-19-42(54)51(58)63-47/h12-14,17-18,27,29,34-35,37,39-42,44-48,53,59H,10-11,15-16,19-26,28,30-32H2,1-9H3.

What are the key properties of 12-[1-[4-(benzylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

12-[1-[4-(benzylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 893.22 g/mol, XLogP of 8.08, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-[4-(benzylamino)-3-propoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 57261194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).