17-ethyl-1-hydroxy-12-[1-[3-hydroxy-4-(2-hydroxypropylamino)cyclohexyl]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

C45H74N2O11 — CID 57071647

About 17-ethyl-1-hydroxy-12-[1-[3-hydroxy-4-(2-hydroxypropylamino)cyclohexyl]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-[3-hydroxy-4-(2-hydroxypropylamino)cyclohexyl]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 57071647) has the molecular formula C45H74N2O11 and a molecular weight of 819.09 g/mol. Its IUPAC name is 17-ethyl-1-hydroxy-12-[1-[3-hydroxy-4-(2-hydroxypropylamino)cyclohexyl]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-[3-hydroxy-4-(2-hydroxypropylamino)cyclohexyl]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: 57071647
• Molecular Formula: C45H74N2O11
• Molecular Weight: 819.09 g/mol
• Exact Mass: 818.53
• IUPAC Name: 17-ethyl-1-hydroxy-12-[1-[3-hydroxy-4-(2-hydroxypropylamino)cyclohexyl]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(NCC(C)O)C(O)C3)C(C)CCC1=O)C(C)CC2OC
• InChI: InChI=1S/C45H74N2O11/c1-10-33-20-26(2)19-27(3)21-38(55-8)41-39(56-9)23-30(6)45(54,58-41)42(51)43(52)47-18-12-11-13-35(47)44(53)57-40(28(4)14-17-36(33)49)29(5)22-32-15-16-34(37(50)24-32)46-25-31(7)48/h20,22,27-28,30-35,37-41,46,48,50,54H,10-19,21,23-25H2,1-9H3
• InChIKey: ABAIZLSMTWFZFP-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 181.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.09
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[3-hydroxy-4-(2-hydroxypropylamino)cyclohexyl]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-[3-hydroxy-4-(2-hydroxypropylamino)cyclohexyl]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 57071647) is 17-ethyl-1-hydroxy-12-[1-[3-hydroxy-4-(2-hydroxypropylamino)cyclohexyl]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-[3-hydroxy-4-(2-hydroxypropylamino)cyclohexyl]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-[3-hydroxy-4-(2-hydroxypropylamino)cyclohexyl]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(NCC(C)O)C(O)C3)C(C)CCC1=O)C(C)CC2OC.

What is the InChIKey of 17-ethyl-1-hydroxy-12-[1-[3-hydroxy-4-(2-hydroxypropylamino)cyclohexyl]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 ABAIZLSMTWFZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H74N2O11/c1-10-33-20-26(2)19-27(3)21-38(55-8)41-39(56-9)23-30(6)45(54,58-41)42(51)43(52)47-18-12-11-13-35(47)44(53)57-40(28(4)14-17-36(33)49)29(5)22-32-15-16-34(37(50)24-32)46-25-31(7)48/h20,22,27-28,30-35,37-41,46,48,50,54H,10-19,21,23-25H2,1-9H3.

What are the key properties of 17-ethyl-1-hydroxy-12-[1-[3-hydroxy-4-(2-hydroxypropylamino)cyclohexyl]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-[3-hydroxy-4-(2-hydroxypropylamino)cyclohexyl]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 819.09 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-1-hydroxy-12-[1-[3-hydroxy-4-(2-hydroxypropylamino)cyclohexyl]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 57071647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).