[20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine

C175H186N2O33 — CID 59226777

About [20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine

[20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine (PubChem CID 59226777) has the molecular formula C175H186N2O33 and a molecular weight of 2845.39 g/mol. Its IUPAC name is [20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine.

Molecular Properties

• Compound Name: [20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine
• PubChem CID: 59226777
• Molecular Formula: C175H186N2O33
• Molecular Weight: 2845.39 g/mol
• Exact Mass: 2843.29
• IUPAC Name: [20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine
• SMILES: NCC1OC2OC3C(COCc4ccccc4)OC(OC4C(COCc5ccccc5)OC(OC5C(COCc6ccccc6)OC(OC6C(CN)OC(OC7C(COCc8ccccc8)OC(OC8C(COCc9ccccc9)OC(OC1C(OCc1ccccc1)C2OCc1ccccc1)C(OCc1ccccc1)C8OCc1ccccc1)C(OCc1ccccc1)C7OCc1ccccc1)C(OCc1ccccc1)C6OCc1ccccc1)C(OCc1ccccc1)C5OCc1ccccc1)C(OCc1ccccc1)C4OCc1ccccc1)C(OCc1ccccc1)C3OCc1ccccc1
• InChI: InChI=1S/C175H186N2O33/c176-96-141-148-155(183-103-127-68-30-6-31-69-127)163(191-111-135-84-46-14-47-85-135)170(198-141)207-151-144(118-179-99-123-60-22-2-23-61-123)202-174(167(195-115-139-92-54-18-55-93-139)158(151)186-106-130-74-36-9-37-75-130)210-154-147(121-182-102-126-66-28-5-29-67-126)203-175(168(196-116-140-94-56-19-57-95-140)161(154)189-109-133-80-42-12-43-81-133)209-153-146(120-181-101-125-64-26-4-27-65-125)200-172(165(193-113-137-88-50-16-51-89-137)160(153)188-108-132-78-40-11-41-79-132)205-149-142(97-177)197-169(162(190-110-134-82-44-13-45-83-134)156(149)184-104-128-70-32-7-33-71-128)206-150-143(117-178-98-122-58-20-1-21-59-122)201-173(166(194-114-138-90-52-17-53-91-138)157(150)185-105-129-72-34-8-35-73-129)208-152-145(119-180-100-124-62-24-3-25-63-124)199-171(204-148)164(192-112-136-86-48-15-49-87-136)159(152)187-107-131-76-38-10-39-77-131/h1-95,141-175H,96-121,176-177H2
• InChIKey: ASTUMASBHNTBCH-UHFFFAOYSA-N
• XLogP: 26.97
• TPSA: 356.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 64
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2845.39
LogP ≤ 5	26.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of [20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine?

The IUPAC name of [20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine (CID 59226777) is [20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine.

What is the SMILES notation for [20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine?

The canonical SMILES for [20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine is NCC1OC2OC3C(COCc4ccccc4)OC(OC4C(COCc5ccccc5)OC(OC5C(COCc6ccccc6)OC(OC6C(CN)OC(OC7C(COCc8ccccc8)OC(OC8C(COCc9ccccc9)OC(OC1C(OCc1ccccc1)C2OCc1ccccc1)C(OCc1ccccc1)C8OCc1ccccc1)C(OCc1ccccc1)C7OCc1ccccc1)C(OCc1ccccc1)C6OCc1ccccc1)C(OCc1ccccc1)C5OCc1ccccc1)C(OCc1ccccc1)C4OCc1ccccc1)C(OCc1ccccc1)C3OCc1ccccc1.

What is the InChIKey of [20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine?

The InChIKey is ASTUMASBHNTBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C175H186N2O33/c176-96-141-148-155(183-103-127-68-30-6-31-69-127)163(191-111-135-84-46-14-47-85-135)170(198-141)207-151-144(118-179-99-123-60-22-2-23-61-123)202-174(167(195-115-139-92-54-18-55-93-139)158(151)186-106-130-74-36-9-37-75-130)210-154-147(121-182-102-126-66-28-5-29-67-126)203-175(168(196-116-140-94-56-19-57-95-140)161(154)189-109-133-80-42-12-43-81-133)209-153-146(120-181-101-125-64-26-4-27-65-125)200-172(165(193-113-137-88-50-16-51-89-137)160(153)188-108-132-78-40-11-41-79-132)205-149-142(97-177)197-169(162(190-110-134-82-44-13-45-83-134)156(149)184-104-128-70-32-7-33-71-128)206-150-143(117-178-98-122-58-20-1-21-59-122)201-173(166(194-114-138-90-52-17-53-91-138)157(150)185-105-129-72-34-8-35-73-129)208-152-145(119-180-100-124-62-24-3-25-63-124)199-171(204-148)164(192-112-136-86-48-15-49-87-136)159(152)187-107-131-76-38-10-39-77-131/h1-95,141-175H,96-121,176-177H2.

What are the key properties of [20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine?

[20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine has a molecular weight of 2845.39 g/mol, XLogP of 26.97, 64 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine is sourced from PubChem (CID 59226777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).