2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid

C86H162N4O28 — CID 158445576

IUPAC2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)(C(=O)O)C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1nnc2c1CC[C@H]1[C@@H](CC2)[C@H]1COC(=O)NC
InChIInChI=1S/C86H162N4O28/c1-4-6-8-10-12-14-16-18-20-28-86(84(92)93,29-21-19-17-15-13-11-9-7-5-2)83(91)23-22-31-95-33-35-97-37-39-99-41-43-101-45-47-103-49-51-105-53-55-107-57-59-109-61-63-111-65-67-113-69-71-115-73-75-117-76-74-116-72-70-114-68-66-112-64-62-110-60-58-108-56-54-106-52-50-104-48-46-102-44-42-100-40-38-98-36-34-96-32-30-90-82-27-25-79-78(24-26-81(82)88-89-90)80(79)77-118-85(94)87-3/h78-80H,4-77H2,1-3H3,(H,87,94)(H,92,93)/t78-,79+,80-/m1/s1
InChIKeyRMDKQWQTWMCESP-PQRBRVNYSA-N
MW1700.24 g/mol
LogP10.02
Rot. Bonds97

About 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid

2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid (PubChem CID 158445576) has the molecular formula C86H162N4O28 and a molecular weight of 1700.24 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid.

Molecular Properties

Compound Name2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid
PubChem CID158445576
Molecular FormulaC86H162N4O28
Molecular Weight1700.24 g/mol
Exact Mass1699.14
IUPAC Name2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)(C(=O)O)C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1nnc2c1CC[C@H]1[C@@H](CC2)[C@H]1COC(=O)NC
InChIInChI=1S/C86H162N4O28/c1-4-6-8-10-12-14-16-18-20-28-86(84(92)93,29-21-19-17-15-13-11-9-7-5-2)83(91)23-22-31-95-33-35-97-37-39-99-41-43-101-45-47-103-49-51-105-53-55-107-57-59-109-61-63-111-65-67-113-69-71-115-73-75-117-76-74-116-72-70-114-68-66-112-64-62-110-60-58-108-56-54-106-52-50-104-48-46-102-44-42-100-40-38-98-36-34-96-32-30-90-82-27-25-79-78(24-26-81(82)88-89-90)80(79)77-118-85(94)87-3/h78-80H,4-77H2,1-3H3,(H,87,94)(H,92,93)/t78-,79+,80-/m1/s1
InChIKeyRMDKQWQTWMCESP-PQRBRVNYSA-N
XLogP10.02
TPSA335.70 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds97
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001700.24
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid with MolForge

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Related Compounds

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
[(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate
CID 155140089
(12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 176594430
(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 134572748
[(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
[(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
[12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
CID 163538612
(12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate
CID 166809417
[12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate
CID 166910496
[(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol
CID 126546233
[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate
CID 166809490

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid?
The IUPAC name of 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid (CID 158445576) is 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid.
What is the SMILES notation for 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid?
The canonical SMILES for 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid is CCCCCCCCCCCC(CCCCCCCCCCC)(C(=O)O)C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1nnc2c1CC[C@H]1[C@@H](CC2)[C@H]1COC(=O)NC.
What is the InChIKey of 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid?
The InChIKey is RMDKQWQTWMCESP-PQRBRVNYSA-N. The full InChI is InChI=1S/C86H162N4O28/c1-4-6-8-10-12-14-16-18-20-28-86(84(92)93,29-21-19-17-15-13-11-9-7-5-2)83(91)23-22-31-95-33-35-97-37-39-99-41-43-101-45-47-103-49-51-105-53-55-107-57-59-109-61-63-111-65-67-113-69-71-115-73-75-117-76-74-116-72-70-114-68-66-112-64-62-110-60-58-108-56-54-106-52-50-104-48-46-102-44-42-100-40-38-98-36-34-96-32-30-90-82-27-25-79-78(24-26-81(82)88-89-90)80(79)77-118-85(94)87-3/h78-80H,4-77H2,1-3H3,(H,87,94)(H,92,93)/t78-,79+,80-/m1/s1.
What are the key properties of 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid?
2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid has a molecular weight of 1700.24 g/mol, XLogP of 10.02, 97 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R,5S,6S)-5-(methylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-undecyltridecanoic acid is sourced from PubChem (CID 158445576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).