[(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate

C26H41NO6 — CID 90662012

IUPAC[(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate
SMILESCCN1C[C@]2(C)CCC(OC)C34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](OC)(C[C@@H]6OC)C(C(OC(C)=O)[C@@H]32)[C@@H]14
InChIInChI=1S/C26H41NO6/c1-7-27-12-24(3)9-8-17(31-5)26-15-10-14-16(30-4)11-25(32-6,18(15)20(14)29)19(23(26)27)21(22(24)26)33-13(2)28/h14-23,29H,7-12H2,1-6H3/t14-,15-,16+,17?,18-,19?,20+,21?,22-,23-,24+,25-,26?/m1/s1
InChIKeyFWZLYKYJQSQEPN-TYZXYHTOSA-N
MW463.62 g/mol
LogP2.10
Rot. Bonds5

About [(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate

[(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate (PubChem CID 90662012) has the molecular formula C26H41NO6 and a molecular weight of 463.62 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate
PubChem CID90662012
Molecular FormulaC26H41NO6
Molecular Weight463.62 g/mol
Exact Mass463.29
IUPAC Name[(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate
SMILESCCN1C[C@]2(C)CCC(OC)C34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](OC)(C[C@@H]6OC)C(C(OC(C)=O)[C@@H]32)[C@@H]14
InChIInChI=1S/C26H41NO6/c1-7-27-12-24(3)9-8-17(31-5)26-15-10-14-16(30-4)11-25(32-6,18(15)20(14)29)19(23(26)27)21(22(24)26)33-13(2)28/h14-23,29H,7-12H2,1-6H3/t14-,15-,16+,17?,18-,19?,20+,21?,22-,23-,24+,25-,26?/m1/s1
InChIKeyFWZLYKYJQSQEPN-TYZXYHTOSA-N
XLogP2.10
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate (CID 90662012) is [(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate is CCN1C[C@]2(C)CCC(OC)C34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](OC)(C[C@@H]6OC)C(C(OC(C)=O)[C@@H]32)[C@@H]14.
What is the InChIKey of [(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate?
The InChIKey is FWZLYKYJQSQEPN-TYZXYHTOSA-N. The full InChI is InChI=1S/C26H41NO6/c1-7-27-12-24(3)9-8-17(31-5)26-15-10-14-16(30-4)11-25(32-6,18(15)20(14)29)19(23(26)27)21(22(24)26)33-13(2)28/h14-23,29H,7-12H2,1-6H3/t14-,15-,16+,17?,18-,19?,20+,21?,22-,23-,24+,25-,26?/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate?
[(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate has a molecular weight of 463.62 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate is sourced from PubChem (CID 90662012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).