ethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate

C25H35NO8Si — CID 90662398

IUPACethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate
SMILESCCOC(=O)[C@@]12C[C@](/C=C/OC)(O[Si](C)(C)C)[C@@]13c1cc(OC)c(OC)cc1CCN3C(=O)[C@H]2O
InChIInChI=1S/C25H35NO8Si/c1-8-33-22(29)24-15-23(10-12-30-2,34-35(5,6)7)25(24)17-14-19(32-4)18(31-3)13-16(17)9-11-26(25)21(28)20(24)27/h10,12-14,20,27H,8-9,11,15H2,1-7H3/b12-10+/t20-,23+,24+,25+/m1/s1
InChIKeyPHUOHFFITWDRJU-OLRAMAIXSA-N
MW505.64 g/mol
LogP2.36
Rot. Bonds8

About ethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate

ethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate (PubChem CID 90662398) has the molecular formula C25H35NO8Si and a molecular weight of 505.64 g/mol. Its IUPAC name is ethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate.

Molecular Properties

Compound Nameethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate
PubChem CID90662398
Molecular FormulaC25H35NO8Si
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Nameethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate
SMILESCCOC(=O)[C@@]12C[C@](/C=C/OC)(O[Si](C)(C)C)[C@@]13c1cc(OC)c(OC)cc1CCN3C(=O)[C@H]2O
InChIInChI=1S/C25H35NO8Si/c1-8-33-22(29)24-15-23(10-12-30-2,34-35(5,6)7)25(24)17-14-19(32-4)18(31-3)13-16(17)9-11-26(25)21(28)20(24)27/h10,12-14,20,27H,8-9,11,15H2,1-7H3/b12-10+/t20-,23+,24+,25+/m1/s1
InChIKeyPHUOHFFITWDRJU-OLRAMAIXSA-N
XLogP2.36
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate with MolForge

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Related Compounds

ethyl 12-hydroxy-4,5-dimethoxy-15-[(Z)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate
CID 6477438
ethyl (1R,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate
CID 11970070
ethyl 2-amino-5,6-dimethoxy-1,3-dihydroindene-2-carboxylate
CID 24977741
4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate
CID 10258022
methyl (4aR,13bR)-2-ethylsulfanyl-11,12-dimethoxy-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
CID 10717562
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
CID 11808847
[8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate
CID 2755224
8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
methyl 11,12-dimethoxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
CID 11632164
4,5,16,17-tetramethoxy-12,24-diphenyl-10,12,22,24-tetrazahexacyclo[11.11.0.01,10.02,7.013,22.014,19]tetracosa-2,4,6,14,16,18-hexaene-11,23-dione
CID 101079633
ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 134932333

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate?
The IUPAC name of ethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate (CID 90662398) is ethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate.
What is the SMILES notation for ethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate?
The canonical SMILES for ethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate is CCOC(=O)[C@@]12C[C@](/C=C/OC)(O[Si](C)(C)C)[C@@]13c1cc(OC)c(OC)cc1CCN3C(=O)[C@H]2O.
What is the InChIKey of ethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate?
The InChIKey is PHUOHFFITWDRJU-OLRAMAIXSA-N. The full InChI is InChI=1S/C25H35NO8Si/c1-8-33-22(29)24-15-23(10-12-30-2,34-35(5,6)7)25(24)17-14-19(32-4)18(31-3)13-16(17)9-11-26(25)21(28)20(24)27/h10,12-14,20,27H,8-9,11,15H2,1-7H3/b12-10+/t20-,23+,24+,25+/m1/s1.
What are the key properties of ethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate?
ethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,12S,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate is sourced from PubChem (CID 90662398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).