[(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

C41H53NO11 — CID 24720987

IUPAC[(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
SMILESCCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@@H]([C@H](OC)[C@H]23)[C@@]1(OC(=O)c2ccc(OC)cc2)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C41H53NO11/c1-8-42-21-38(22-46-2)18-17-28(49-5)41-27-19-39(45)29(50-6)20-40(31(34(41)42)32(51-7)33(38)41,53-37(44)24-11-15-26(48-4)16-12-24)30(27)35(39)52-36(43)23-9-13-25(47-3)14-10-23/h9-16,27-35,45H,8,17-22H2,1-7H3/t27-,28+,29+,30-,31-,32+,33-,34?,35-,38+,39+,40-,41+/m1/s1
InChIKeyRYCIRRXOFHVZHA-PCEIKVQXSA-N
MW735.87 g/mol
LogP4.02
Rot. Bonds12

About [(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

[(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate (PubChem CID 24720987) has the molecular formula C41H53NO11 and a molecular weight of 735.87 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
PubChem CID24720987
Molecular FormulaC41H53NO11
Molecular Weight735.87 g/mol
Exact Mass735.36
IUPAC Name[(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
SMILESCCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@@H]([C@H](OC)[C@H]23)[C@@]1(OC(=O)c2ccc(OC)cc2)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C41H53NO11/c1-8-42-21-38(22-46-2)18-17-28(49-5)41-27-19-39(45)29(50-6)20-40(31(34(41)42)32(51-7)33(38)41,53-37(44)24-11-15-26(48-4)16-12-24)30(27)35(39)52-36(43)23-9-13-25(47-3)14-10-23/h9-16,27-35,45H,8,17-22H2,1-7H3/t27-,28+,29+,30-,31-,32+,33-,34?,35-,38+,39+,40-,41+/m1/s1
InChIKeyRYCIRRXOFHVZHA-PCEIKVQXSA-N
XLogP4.02
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.87
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?
The IUPAC name of [(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate (CID 24720987) is [(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate.
What is the SMILES notation for [(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?
The canonical SMILES for [(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate is CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@@H]([C@H](OC)[C@H]23)[C@@]1(OC(=O)c2ccc(OC)cc2)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?
The InChIKey is RYCIRRXOFHVZHA-PCEIKVQXSA-N. The full InChI is InChI=1S/C41H53NO11/c1-8-42-21-38(22-46-2)18-17-28(49-5)41-27-19-39(45)29(50-6)20-40(31(34(41)42)32(51-7)33(38)41,53-37(44)24-11-15-26(48-4)16-12-24)30(27)35(39)52-36(43)23-9-13-25(47-3)14-10-23/h9-16,27-35,45H,8,17-22H2,1-7H3/t27-,28+,29+,30-,31-,32+,33-,34?,35-,38+,39+,40-,41+/m1/s1.
What are the key properties of [(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?
[(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate has a molecular weight of 735.87 g/mol, XLogP of 4.02, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate is sourced from PubChem (CID 24720987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).