N-[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-prop-2-enoxycyclohexyl]acetamide

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

N-[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-prop-2-enoxycyclohexyl]acetamide (PubChem CID 57047853) has the molecular formula C47H74N2O11 and a molecular weight of 843.11 g/mol. Its IUPAC name is N-[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-prop-2-enoxycyclohexyl]acetamide.

Molecular Properties

Compound Name	N-[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-prop-2-enoxycyclohexyl]acetamide
PubChem CID	57047853
Molecular Formula	C47H74N2O11
Molecular Weight	843.11 g/mol
Exact Mass	842.53
IUPAC Name	N-[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-prop-2-enoxycyclohexyl]acetamide
SMILES	C=CCOC1CC(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)CCC1NC(C)=O
InChI	InChI=1S/C47H74N2O11/c1-11-21-58-39-27-34(17-18-36(39)48-33(8)50)25-31(6)42-30(5)16-19-38(51)35(12-2)23-28(3)22-29(4)24-40(56-9)43-41(57-10)26-32(7)47(55,60-43)44(52)45(53)49-20-14-13-15-37(49)46(54)59-42/h11,23,25,29-30,32,34-37,39-43,55H,1,12-22,24,26-27H2,2-10H3,(H,48,50)
InChIKey	AYBZZEHTJVWYKU-UHFFFAOYSA-N
XLogP	6.20
TPSA	167.00 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.11
LogP ≤ 5	6.20
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-prop-2-enoxycyclohexyl]acetamide (CID 57047853) is N-[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-prop-2-enoxycyclohexyl]acetamide.

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

The canonical SMILES for N-[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-prop-2-enoxycyclohexyl]acetamide is C=CCOC1CC(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)CCC1NC(C)=O.

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

The InChIKey is AYBZZEHTJVWYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74N2O11/c1-11-21-58-39-27-34(17-18-36(39)48-33(8)50)25-31(6)42-30(5)16-19-38(51)35(12-2)23-28(3)22-29(4)24-40(56-9)43-41(57-10)26-32(7)47(55,60-43)44(52)45(53)49-20-14-13-15-37(49)46(54)59-42/h11,23,25,29-30,32,34-37,39-43,55H,1,12-22,24,26-27H2,2-10H3,(H,48,50).

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

N-[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-prop-2-enoxycyclohexyl]acetamide has a molecular weight of 843.11 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-prop-2-enoxycyclohexyl]acetamide is sourced from PubChem (CID 57047853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).