[(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate

C45H73NO13 — CID 67941503

About [(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate

[(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate (PubChem CID 67941503) has the molecular formula C45H73NO13 and a molecular weight of 836.07 g/mol. Its IUPAC name is [(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate
• PubChem CID: 67941503
• Molecular Formula: C45H73NO13
• Molecular Weight: 836.07 g/mol
• Exact Mass: 835.51
• IUPAC Name: [(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate
• SMILES: CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(OC(C)=O)C(=O)N2CCCCC2C(=O)OC(C(C)=CC2CCC(O)C(OC)C2)C(C)C(O)CC1=O
• InChI: InChI=1S/C45H73NO13/c1-11-32-19-25(2)18-26(3)20-38(55-9)41-39(56-10)22-28(5)45(53,59-41)42(57-30(7)47)43(51)46-17-13-12-14-33(46)44(52)58-40(29(6)35(49)24-36(32)50)27(4)21-31-15-16-34(48)37(23-31)54-8/h19,21,26,28-29,31-35,37-42,48-49,53H,11-18,20,22-24H2,1-10H3/b25-19+,27-21?
• InChIKey: HKZYDPRXZADNJA-SVWBZIGVSA-N
• XLogP: 4.84
• TPSA: 187.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.07
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate?

The IUPAC name of [(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate (CID 67941503) is [(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate.

What is the SMILES notation for [(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate?

The canonical SMILES for [(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate is CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(OC(C)=O)C(=O)N2CCCCC2C(=O)OC(C(C)=CC2CCC(O)C(OC)C2)C(C)C(O)CC1=O.

What is the InChIKey of [(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate?

The InChIKey is HKZYDPRXZADNJA-SVWBZIGVSA-N. The full InChI is InChI=1S/C45H73NO13/c1-11-32-19-25(2)18-26(3)20-38(55-9)41-39(56-10)22-28(5)45(53,59-41)42(57-30(7)47)43(51)46-17-13-12-14-33(46)44(52)58-40(29(6)35(49)24-36(32)50)27(4)21-31-15-16-34(48)37(23-31)54-8/h19,21,26,28-29,31-35,37-42,48-49,53H,11-18,20,22-24H2,1-10H3/b25-19+,27-21?.

What are the key properties of [(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate?

[(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate has a molecular weight of 836.07 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate is sourced from PubChem (CID 67941503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).