17-ethyl-1-hydroxy-12-[1-[4-(1-hydroxyethoxy)-3-methoxycyclohexyl]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

C45H73NO12 — CID 57251825

About 17-ethyl-1-hydroxy-12-[1-[4-(1-hydroxyethoxy)-3-methoxycyclohexyl]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-(1-hydroxyethoxy)-3-methoxycyclohexyl]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 57251825) has the molecular formula C45H73NO12 and a molecular weight of 820.07 g/mol. Its IUPAC name is 17-ethyl-1-hydroxy-12-[1-[4-(1-hydroxyethoxy)-3-methoxycyclohexyl]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-(1-hydroxyethoxy)-3-methoxycyclohexyl]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: 57251825
• Molecular Formula: C45H73NO12
• Molecular Weight: 820.07 g/mol
• Exact Mass: 819.51
• IUPAC Name: 17-ethyl-1-hydroxy-12-[1-[4-(1-hydroxyethoxy)-3-methoxycyclohexyl]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(OC(C)O)C(OC)C3)C(C)CCC1=O)C(C)CC2OC
• InChI: InChI=1S/C45H73NO12/c1-11-33-21-26(2)20-27(3)22-38(54-9)41-39(55-10)24-30(6)45(52,58-41)42(49)43(50)46-19-13-12-14-34(46)44(51)57-40(28(4)15-17-35(33)48)29(5)23-32-16-18-36(56-31(7)47)37(25-32)53-8/h21,23,27-28,30-34,36-41,47,52H,11-20,22,24-25H2,1-10H3
• InChIKey: NHNCHTCCJYSLFQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 167.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.07
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(1-hydroxyethoxy)-3-methoxycyclohexyl]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-(1-hydroxyethoxy)-3-methoxycyclohexyl]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 57251825) is 17-ethyl-1-hydroxy-12-[1-[4-(1-hydroxyethoxy)-3-methoxycyclohexyl]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-(1-hydroxyethoxy)-3-methoxycyclohexyl]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-(1-hydroxyethoxy)-3-methoxycyclohexyl]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(OC(C)O)C(OC)C3)C(C)CCC1=O)C(C)CC2OC.

What is the InChIKey of 17-ethyl-1-hydroxy-12-[1-[4-(1-hydroxyethoxy)-3-methoxycyclohexyl]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 NHNCHTCCJYSLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H73NO12/c1-11-33-21-26(2)20-27(3)22-38(54-9)41-39(55-10)24-30(6)45(52,58-41)42(49)43(50)46-19-13-12-14-34(46)44(51)57-40(28(4)15-17-35(33)48)29(5)23-32-16-18-36(56-31(7)47)37(25-32)53-8/h21,23,27-28,30-34,36-41,47,52H,11-20,22,24-25H2,1-10H3.

What are the key properties of 17-ethyl-1-hydroxy-12-[1-[4-(1-hydroxyethoxy)-3-methoxycyclohexyl]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-(1-hydroxyethoxy)-3-methoxycyclohexyl]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 820.07 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-1-hydroxy-12-[1-[4-(1-hydroxyethoxy)-3-methoxycyclohexyl]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 57251825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).