[(1S,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

C35H49NO11 — CID 42618650

IUPAC[(1S,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
SMILESCCN1C[C@@]2(COC)C3C(OC)C4C1[C@@]3(C1C[C@@]3(O)C(OC(=O)c5ccc(OC)cc5)C1[C@]4(OC(C)=O)C[C@@H]3OC)[C@@H](OC)C[C@H]2O
InChIInChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21?,22-,23+,24+,25?,26?,27?,28?,29?,30?,32+,33+,34-,35+/m1/s1
InChIKeyLLEMSCWAKNQHHA-XTGFOFKZSA-N
MW659.77 g/mol
LogP1.69
Rot. Bonds10

About [(1S,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

[(1S,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate (PubChem CID 42618650) has the molecular formula C35H49NO11 and a molecular weight of 659.77 g/mol. Its IUPAC name is [(1S,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-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,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
PubChem CID42618650
Molecular FormulaC35H49NO11
Molecular Weight659.77 g/mol
Exact Mass659.33
IUPAC Name[(1S,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
SMILESCCN1C[C@@]2(COC)C3C(OC)C4C1[C@@]3(C1C[C@@]3(O)C(OC(=O)c5ccc(OC)cc5)C1[C@]4(OC(C)=O)C[C@@H]3OC)[C@@H](OC)C[C@H]2O
InChIInChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21?,22-,23+,24+,25?,26?,27?,28?,29?,30?,32+,33+,34-,35+/m1/s1
InChIKeyLLEMSCWAKNQHHA-XTGFOFKZSA-N
XLogP1.69
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(1S,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-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,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-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,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate (CID 42618650) is [(1S,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-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,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-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,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-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)C3C(OC)C4C1[C@@]3(C1C[C@@]3(O)C(OC(=O)c5ccc(OC)cc5)C1[C@]4(OC(C)=O)C[C@@H]3OC)[C@@H](OC)C[C@H]2O.
What is the InChIKey of [(1S,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?
The InChIKey is LLEMSCWAKNQHHA-XTGFOFKZSA-N. The full InChI is InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21?,22-,23+,24+,25?,26?,27?,28?,29?,30?,32+,33+,34-,35+/m1/s1.
What are the key properties of [(1S,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?
[(1S,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-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 659.77 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S,8R,13R,14R,16S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-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 42618650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).