[(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate

C31H41NO8 — CID 22209999

IUPAC[(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate
SMILESCOC[C@@]12CCC(OC)[C@@]34[C@@H]5C[C@]6(O)C(OC)C7O[C@]7([C@H]5C6OC(=O)c5ccccc5)[C@@H](C(OC)[C@H]13)[C@H]4N(C)C2
InChIInChI=1S/C31H41NO8/c1-32-14-28(15-35-2)12-11-18(36-3)30-17-13-29(34)24(39-27(33)16-9-7-6-8-10-16)19(17)31(26(40-31)25(29)38-5)20(23(30)32)21(37-4)22(28)30/h6-10,17-26,34H,11-15H2,1-5H3/t17-,18?,19-,20+,21?,22-,23-,24?,25?,26?,28+,29-,30+,31-/m1/s1
InChIKeyHTTIRIMDQHQFNT-LGFYTMKASA-N
MW555.67 g/mol
LogP1.76
Rot. Bonds7

About [(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate

[(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate (PubChem CID 22209999) has the molecular formula C31H41NO8 and a molecular weight of 555.67 g/mol. Its IUPAC name is [(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate
PubChem CID22209999
Molecular FormulaC31H41NO8
Molecular Weight555.67 g/mol
Exact Mass555.28
IUPAC Name[(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate
SMILESCOC[C@@]12CCC(OC)[C@@]34[C@@H]5C[C@]6(O)C(OC)C7O[C@]7([C@H]5C6OC(=O)c5ccccc5)[C@@H](C(OC)[C@H]13)[C@H]4N(C)C2
InChIInChI=1S/C31H41NO8/c1-32-14-28(15-35-2)12-11-18(36-3)30-17-13-29(34)24(39-27(33)16-9-7-6-8-10-16)19(17)31(26(40-31)25(29)38-5)20(23(30)32)21(37-4)22(28)30/h6-10,17-26,34H,11-15H2,1-5H3/t17-,18?,19-,20+,21?,22-,23-,24?,25?,26?,28+,29-,30+,31-/m1/s1
InChIKeyHTTIRIMDQHQFNT-LGFYTMKASA-N
XLogP1.76
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate?
The IUPAC name of [(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate (CID 22209999) is [(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate.
What is the SMILES notation for [(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate?
The canonical SMILES for [(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate is COC[C@@]12CCC(OC)[C@@]34[C@@H]5C[C@]6(O)C(OC)C7O[C@]7([C@H]5C6OC(=O)c5ccccc5)[C@@H](C(OC)[C@H]13)[C@H]4N(C)C2.
What is the InChIKey of [(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate?
The InChIKey is HTTIRIMDQHQFNT-LGFYTMKASA-N. The full InChI is InChI=1S/C31H41NO8/c1-32-14-28(15-35-2)12-11-18(36-3)30-17-13-29(34)24(39-27(33)16-9-7-6-8-10-16)19(17)31(26(40-31)25(29)38-5)20(23(30)32)21(37-4)22(28)30/h6-10,17-26,34H,11-15H2,1-5H3/t17-,18?,19-,20+,21?,22-,23-,24?,25?,26?,28+,29-,30+,31-/m1/s1.
What are the key properties of [(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate?
[(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate has a molecular weight of 555.67 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,5R,9R,10R,11R,14S,18R)-5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate is sourced from PubChem (CID 22209999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).