17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)prop-1-en-2-yl]-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

C45H73NO11 — CID 57258267

About 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)prop-1-en-2-yl]-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

17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)prop-1-en-2-yl]-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 57258267) has the molecular formula C45H73NO11 and a molecular weight of 804.07 g/mol. Its IUPAC name is 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)prop-1-en-2-yl]-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: 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)prop-1-en-2-yl]-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: 57258267
• Molecular Formula: C45H73NO11
• Molecular Weight: 804.07 g/mol
• Exact Mass: 803.52
• IUPAC Name: 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)prop-1-en-2-yl]-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: CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC(C)C)C3)C(C)CCC1=O)C(C)CC2OC
• InChI: InChI=1S/C45H73NO11/c1-11-33-21-27(4)20-28(5)22-38(53-9)41-39(54-10)24-31(8)45(52,57-41)42(49)43(50)46-19-13-12-14-34(46)44(51)56-40(29(6)15-17-35(33)47)30(7)23-32-16-18-36(48)37(25-32)55-26(2)3/h21,23,26,28-29,31-34,36-41,48,52H,11-20,22,24-25H2,1-10H3
• InChIKey: SNVLHLPSHKNKRZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 158.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.07
LogP ≤ 5	6.28
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 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)prop-1-en-2-yl]-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 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)prop-1-en-2-yl]-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 57258267) is 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)prop-1-en-2-yl]-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 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)prop-1-en-2-yl]-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 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)prop-1-en-2-yl]-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 CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC(C)C)C3)C(C)CCC1=O)C(C)CC2OC.

What is the InChIKey of 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)prop-1-en-2-yl]-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 SNVLHLPSHKNKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H73NO11/c1-11-33-21-27(4)20-28(5)22-38(53-9)41-39(54-10)24-31(8)45(52,57-41)42(49)43(50)46-19-13-12-14-34(46)44(51)56-40(29(6)15-17-35(33)47)30(7)23-32-16-18-36(48)37(25-32)55-26(2)3/h21,23,26,28-29,31-34,36-41,48,52H,11-20,22,24-25H2,1-10H3.

What are the key properties of 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)prop-1-en-2-yl]-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?

17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)prop-1-en-2-yl]-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 804.07 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)prop-1-en-2-yl]-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 57258267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).