3-[[20-(3-hydroxypropoxymethyl)-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]methoxy]propan-1-ol

C181H196O37 — CID 89410759

About 3-[[20-(3-hydroxypropoxymethyl)-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]methoxy]propan-1-ol

3-[[20-(3-hydroxypropoxymethyl)-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]methoxy]propan-1-ol (PubChem CID 89410759) has the molecular formula C181H196O37 and a molecular weight of 2963.52 g/mol. Its IUPAC name is 3-[[20-(3-hydroxypropoxymethyl)-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]methoxy]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[20-(3-hydroxypropoxymethyl)-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]methoxy]propan-1-ol
• PubChem CID: 89410759
• Molecular Formula: C181H196O37
• Molecular Weight: 2963.52 g/mol
• Exact Mass: 2961.35
• IUPAC Name: 3-[[20-(3-hydroxypropoxymethyl)-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]methoxy]propan-1-ol
• SMILES: OCCCOCC1OC2OC3C(COCc4ccccc4)OC(OC4C(COCc5ccccc5)OC(OC5C(COCc6ccccc6)OC(OC6C(COCCCO)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/C181H196O37/c182-98-58-100-184-121-147-154-161(191-107-133-70-30-6-31-71-133)169(199-115-141-86-46-14-47-87-141)176(206-147)215-157-150(124-187-103-129-62-22-2-23-63-129)210-180(173(203-119-145-94-54-18-55-95-145)164(157)194-110-136-76-36-9-37-77-136)218-160-153(127-190-106-132-68-28-5-29-69-132)211-181(174(204-120-146-96-56-19-57-97-146)167(160)197-113-139-82-42-12-43-83-139)217-159-152(126-189-105-131-66-26-4-27-67-131)208-178(171(201-117-143-90-50-16-51-91-143)166(159)196-112-138-80-40-11-41-81-138)213-155-148(122-185-101-59-99-183)205-175(168(198-114-140-84-44-13-45-85-140)162(155)192-108-134-72-32-7-33-73-134)214-156-149(123-186-102-128-60-20-1-21-61-128)209-179(172(202-118-144-92-52-17-53-93-144)163(156)193-109-135-74-34-8-35-75-135)216-158-151(125-188-104-130-64-24-3-25-65-130)207-177(212-154)170(200-116-142-88-48-15-49-89-142)165(158)195-111-137-78-38-10-39-79-137/h1-57,60-97,147-183H,58-59,98-127H2
• InChIKey: VMMHUUNCHILYBH-UHFFFAOYSA-N
• XLogP: 27.85
• TPSA: 363.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 72
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2963.52
LogP ≤ 5	27.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[20-(3-hydroxypropoxymethyl)-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]methoxy]propan-1-ol?

The IUPAC name of 3-[[20-(3-hydroxypropoxymethyl)-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]methoxy]propan-1-ol (CID 89410759) is 3-[[20-(3-hydroxypropoxymethyl)-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]methoxy]propan-1-ol.

What is the SMILES notation for 3-[[20-(3-hydroxypropoxymethyl)-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]methoxy]propan-1-ol?

The canonical SMILES for 3-[[20-(3-hydroxypropoxymethyl)-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]methoxy]propan-1-ol is OCCCOCC1OC2OC3C(COCc4ccccc4)OC(OC4C(COCc5ccccc5)OC(OC5C(COCc6ccccc6)OC(OC6C(COCCCO)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 3-[[20-(3-hydroxypropoxymethyl)-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]methoxy]propan-1-ol?

The InChIKey is VMMHUUNCHILYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C181H196O37/c182-98-58-100-184-121-147-154-161(191-107-133-70-30-6-31-71-133)169(199-115-141-86-46-14-47-87-141)176(206-147)215-157-150(124-187-103-129-62-22-2-23-63-129)210-180(173(203-119-145-94-54-18-55-95-145)164(157)194-110-136-76-36-9-37-77-136)218-160-153(127-190-106-132-68-28-5-29-69-132)211-181(174(204-120-146-96-56-19-57-97-146)167(160)197-113-139-82-42-12-43-83-139)217-159-152(126-189-105-131-66-26-4-27-67-131)208-178(171(201-117-143-90-50-16-51-91-143)166(159)196-112-138-80-40-11-41-81-138)213-155-148(122-185-101-59-99-183)205-175(168(198-114-140-84-44-13-45-85-140)162(155)192-108-134-72-32-7-33-73-134)214-156-149(123-186-102-128-60-20-1-21-61-128)209-179(172(202-118-144-92-52-17-53-93-144)163(156)193-109-135-74-34-8-35-75-135)216-158-151(125-188-104-130-64-24-3-25-65-130)207-177(212-154)170(200-116-142-88-48-15-49-89-142)165(158)195-111-137-78-38-10-39-79-137/h1-57,60-97,147-183H,58-59,98-127H2.

What are the key properties of 3-[[20-(3-hydroxypropoxymethyl)-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]methoxy]propan-1-ol?

3-[[20-(3-hydroxypropoxymethyl)-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]methoxy]propan-1-ol has a molecular weight of 2963.52 g/mol, XLogP of 27.85, 72 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[20-(3-hydroxypropoxymethyl)-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]methoxy]propan-1-ol is sourced from PubChem (CID 89410759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).