[(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate

C30H51N3O5 — CID 118944132

IUPAC[(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate
SMILESCCCCC[C@H](CC(=O)O[C@H](CCCCCCCn1nnc2c1CC[C@H]1[C@@H](CO)[C@H]1CC2)CC(C)=O)OC
InChIInChI=1S/C30H51N3O5/c1-4-5-9-12-23(37-3)20-30(36)38-24(19-22(2)35)13-10-7-6-8-11-18-33-29-17-15-26-25(27(26)21-34)14-16-28(29)31-32-33/h23-27,34H,4-21H2,1-3H3/t23-,24-,25+,26-,27+/m1/s1
InChIKeyNQIICURUQKHRJB-SEFGFODJSA-N
MW533.75 g/mol
LogP5.23
Rot. Bonds19

About [(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate

[(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate (PubChem CID 118944132) has the molecular formula C30H51N3O5 and a molecular weight of 533.75 g/mol. Its IUPAC name is [(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate.

Molecular Properties

Compound Name[(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate
PubChem CID118944132
Molecular FormulaC30H51N3O5
Molecular Weight533.75 g/mol
Exact Mass533.38
IUPAC Name[(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate
SMILESCCCCC[C@H](CC(=O)O[C@H](CCCCCCCn1nnc2c1CC[C@H]1[C@@H](CO)[C@H]1CC2)CC(C)=O)OC
InChIInChI=1S/C30H51N3O5/c1-4-5-9-12-23(37-3)20-30(36)38-24(19-22(2)35)13-10-7-6-8-11-18-33-29-17-15-26-25(27(26)21-34)14-16-28(29)31-32-33/h23-27,34H,4-21H2,1-3H3/t23-,24-,25+,26-,27+/m1/s1
InChIKeyNQIICURUQKHRJB-SEFGFODJSA-N
XLogP5.23
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.75
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate with MolForge

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Related Compounds

2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate
CID 176737054
[(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol
CID 126546233
4-methoxyundecan-2-one
CID 14005013
methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate
CID 158497909
ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 145086587
[1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate
CID 58709425
[2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate
CID 175638260
(5S)-12-ethyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 167189415
[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate
CID 166809514
1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate
CID 163041270
3-methoxynonanoic acid
CID 139673009
methane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate
CID 160696626

Frequently Asked Questions

What is the IUPAC name of [(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate?
The IUPAC name of [(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate (CID 118944132) is [(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate.
What is the SMILES notation for [(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate?
The canonical SMILES for [(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate is CCCCC[C@H](CC(=O)O[C@H](CCCCCCCn1nnc2c1CC[C@H]1[C@@H](CO)[C@H]1CC2)CC(C)=O)OC.
What is the InChIKey of [(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate?
The InChIKey is NQIICURUQKHRJB-SEFGFODJSA-N. The full InChI is InChI=1S/C30H51N3O5/c1-4-5-9-12-23(37-3)20-30(36)38-24(19-22(2)35)13-10-7-6-8-11-18-33-29-17-15-26-25(27(26)21-34)14-16-28(29)31-32-33/h23-27,34H,4-21H2,1-3H3/t23-,24-,25+,26-,27+/m1/s1.
What are the key properties of [(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate?
[(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate has a molecular weight of 533.75 g/mol, XLogP of 5.23, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-11-[(4S,5R,6R)-5-(hydroxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2-oxoundecan-4-yl] (3R)-3-methoxyoctanoate is sourced from PubChem (CID 118944132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).