[(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate

C30H36N2O6 — CID 170924358

IUPAC[(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate
SMILESCC[C@H]1[C@@H](O)N2[C@@H]3C[C@]45c6ccccc6N(C)[C@@H]4[C@H]2C[C@H]1C3C5OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C30H36N2O6/c1-6-16-17-13-20-26-30(18-9-7-8-10-19(18)31(26)2)14-21(32(20)28(16)33)24(17)27(30)38-29(34)15-11-22(35-3)25(37-5)23(12-15)36-4/h7-12,16-17,20-21,24,26-28,33H,6,13-14H2,1-5H3/t16-,17-,20-,21-,24?,26-,27?,28-,30+/m1/s1
InChIKeyJCRQPLRRHXVYJF-NDAFXFOLSA-N
MW520.63 g/mol
LogP3.44
Rot. Bonds6

About [(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate

[(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate (PubChem CID 170924358) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is [(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate
PubChem CID170924358
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name[(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate
SMILESCC[C@H]1[C@@H](O)N2[C@@H]3C[C@]45c6ccccc6N(C)[C@@H]4[C@H]2C[C@H]1C3C5OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C30H36N2O6/c1-6-16-17-13-20-26-30(18-9-7-8-10-19(18)31(26)2)14-21(32(20)28(16)33)24(17)27(30)38-29(34)15-11-22(35-3)25(37-5)23(12-15)36-4/h7-12,16-17,20-21,24,26-28,33H,6,13-14H2,1-5H3/t16-,17-,20-,21-,24?,26-,27?,28-,30+/m1/s1
InChIKeyJCRQPLRRHXVYJF-NDAFXFOLSA-N
XLogP3.44
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[(9R,10S,13S,14R,16S)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 2-chloroacetate;hydrochloride
CID 24883721
(1R,9R,12S,13S,14R,16R,17R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 154808364
(1R,9R,12S,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 131664791
[(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate
CID 102278633
methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162913803
ethyl 2-[(1S,9R,10S,12R,13S,14R,15R,16S,17R,18S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetate
CID 124839353
methyl (1R,9S,10S,12S,16S,17R,18S)-18-(3,4-dimethoxybenzoyl)oxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162956355
(1R,9S,10R,12R,13S,14R,16S,17R,18S)-13,15-diethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 98385450
(9R,10S,13S,14R,16S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol iodide
CID 24883890
1-[(1S,10S,12R,13S,14R,16S,17S,18R)-8-(chloromethyl)-13-ethyl-14,18-dihydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-9-yl]ethanone;hydrochloride
CID 70610507
(1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 18397973
(9R,12S,13S,14R,16R,18S)-13-ethyl-8-methyl-15-(4-methylpent-3-enyl)-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 154809103

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate (CID 170924358) is [(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate is CC[C@H]1[C@@H](O)N2[C@@H]3C[C@]45c6ccccc6N(C)[C@@H]4[C@H]2C[C@H]1C3C5OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is JCRQPLRRHXVYJF-NDAFXFOLSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-6-16-17-13-20-26-30(18-9-7-8-10-19(18)31(26)2)14-21(32(20)28(16)33)24(17)27(30)38-29(34)15-11-22(35-3)25(37-5)23(12-15)36-4/h7-12,16-17,20-21,24,26-28,33H,6,13-14H2,1-5H3/t16-,17-,20-,21-,24?,26-,27?,28-,30+/m1/s1.
What are the key properties of [(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate?
[(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 520.63 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 170924358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).