[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol

C168H178O35 — CID 44606507

IUPAC[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol
SMILESOC[C@H]1O[C@@H]2O[C@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H](O[C@H]5[C@H](OCc6ccccc6)[C@@H](OCc6ccccc6)[C@@H](O[C@H]6[C@H](OCc7ccccc7)[C@@H](OCc7ccccc7)[C@@H](O[C@H]7[C@H](OCc8ccccc8)[C@@H](OCc8ccccc8)[C@@H](O[C@H]8[C@H](OCc9ccccc9)[C@@H](OCc9ccccc9)[C@@H](O[C@H]1[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1)O[C@@H]8CO)O[C@@H]7COCc1ccccc1)O[C@@H]6COCc1ccccc1)O[C@@H]5COCc1ccccc1)O[C@@H]4CO)O[C@@H]3COCc1ccccc1
InChIInChI=1S/C168H178O35/c169-91-134-141-148(176-98-120-63-27-5-28-64-120)156(184-106-128-79-43-13-44-80-128)163(191-134)200-144-137(112-172-94-116-55-19-1-20-56-116)193-165(158(186-108-130-83-47-15-48-84-130)151(144)179-101-123-69-33-8-34-70-123)199-143-136(93-171)192-164(157(185-107-129-81-45-14-46-82-129)150(143)178-100-122-67-31-7-32-68-122)201-145-138(113-173-95-117-57-21-2-22-58-117)195-167(160(188-110-132-87-51-17-52-88-132)152(145)180-102-124-71-35-9-36-72-124)203-147-140(115-175-97-119-61-25-4-26-62-119)196-168(161(189-111-133-89-53-18-54-90-133)154(147)182-104-126-75-39-11-40-76-126)202-146-139(114-174-96-118-59-23-3-24-60-118)194-166(159(187-109-131-85-49-16-50-86-131)153(146)181-103-125-73-37-10-38-74-125)198-142-135(92-170)190-162(197-141)155(183-105-127-77-41-12-42-78-127)149(142)177-99-121-65-29-6-30-66-121/h1-90,134-171H,91-115H2/t134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148+,149+,150+,151+,152+,153+,154+,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-/m1/s1
InChIKeyVIMQCFYYNRKJQJ-XCENCNOOSA-N
MW2757.24 g/mol
LogP24.81
Rot. Bonds61

About [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol (PubChem CID 44606507) has the molecular formula C168H178O35 and a molecular weight of 2757.24 g/mol. Its IUPAC name is [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol.

Molecular Properties

Compound Name[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol
PubChem CID44606507
Molecular FormulaC168H178O35
Molecular Weight2757.24 g/mol
Exact Mass2755.21
IUPAC Name[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol
SMILESOC[C@H]1O[C@@H]2O[C@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H](O[C@H]5[C@H](OCc6ccccc6)[C@@H](OCc6ccccc6)[C@@H](O[C@H]6[C@H](OCc7ccccc7)[C@@H](OCc7ccccc7)[C@@H](O[C@H]7[C@H](OCc8ccccc8)[C@@H](OCc8ccccc8)[C@@H](O[C@H]8[C@H](OCc9ccccc9)[C@@H](OCc9ccccc9)[C@@H](O[C@H]1[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1)O[C@@H]8CO)O[C@@H]7COCc1ccccc1)O[C@@H]6COCc1ccccc1)O[C@@H]5COCc1ccccc1)O[C@@H]4CO)O[C@@H]3COCc1ccccc1
InChIInChI=1S/C168H178O35/c169-91-134-141-148(176-98-120-63-27-5-28-64-120)156(184-106-128-79-43-13-44-80-128)163(191-134)200-144-137(112-172-94-116-55-19-1-20-56-116)193-165(158(186-108-130-83-47-15-48-84-130)151(144)179-101-123-69-33-8-34-70-123)199-143-136(93-171)192-164(157(185-107-129-81-45-14-46-82-129)150(143)178-100-122-67-31-7-32-68-122)201-145-138(113-173-95-117-57-21-2-22-58-117)195-167(160(188-110-132-87-51-17-52-88-132)152(145)180-102-124-71-35-9-36-72-124)203-147-140(115-175-97-119-61-25-4-26-62-119)196-168(161(189-111-133-89-53-18-54-90-133)154(147)182-104-126-75-39-11-40-76-126)202-146-139(114-174-96-118-59-23-3-24-60-118)194-166(159(187-109-131-85-49-16-50-86-131)153(146)181-103-125-73-37-10-38-74-125)198-142-135(92-170)190-162(197-141)155(183-105-127-77-41-12-42-78-127)149(142)177-99-121-65-29-6-30-66-121/h1-90,134-171H,91-115H2/t134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148+,149+,150+,151+,152+,153+,154+,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-/m1/s1
InChIKeyVIMQCFYYNRKJQJ-XCENCNOOSA-N
XLogP24.81
TPSA356.05 Ų
H-Bond Donors3
H-Bond Acceptors35
Rotatable Bonds61
Heavy Atoms203
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002757.24
LogP ≤ 524.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1035

Analyze [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol?
The IUPAC name of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol (CID 44606507) is [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol.
What is the SMILES notation for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol?
The canonical SMILES for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol is OC[C@H]1O[C@@H]2O[C@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H](O[C@H]5[C@H](OCc6ccccc6)[C@@H](OCc6ccccc6)[C@@H](O[C@H]6[C@H](OCc7ccccc7)[C@@H](OCc7ccccc7)[C@@H](O[C@H]7[C@H](OCc8ccccc8)[C@@H](OCc8ccccc8)[C@@H](O[C@H]8[C@H](OCc9ccccc9)[C@@H](OCc9ccccc9)[C@@H](O[C@H]1[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1)O[C@@H]8CO)O[C@@H]7COCc1ccccc1)O[C@@H]6COCc1ccccc1)O[C@@H]5COCc1ccccc1)O[C@@H]4CO)O[C@@H]3COCc1ccccc1.
What is the InChIKey of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol?
The InChIKey is VIMQCFYYNRKJQJ-XCENCNOOSA-N. The full InChI is InChI=1S/C168H178O35/c169-91-134-141-148(176-98-120-63-27-5-28-64-120)156(184-106-128-79-43-13-44-80-128)163(191-134)200-144-137(112-172-94-116-55-19-1-20-56-116)193-165(158(186-108-130-83-47-15-48-84-130)151(144)179-101-123-69-33-8-34-70-123)199-143-136(93-171)192-164(157(185-107-129-81-45-14-46-82-129)150(143)178-100-122-67-31-7-32-68-122)201-145-138(113-173-95-117-57-21-2-22-58-117)195-167(160(188-110-132-87-51-17-52-88-132)152(145)180-102-124-71-35-9-36-72-124)203-147-140(115-175-97-119-61-25-4-26-62-119)196-168(161(189-111-133-89-53-18-54-90-133)154(147)182-104-126-75-39-11-40-76-126)202-146-139(114-174-96-118-59-23-3-24-60-118)194-166(159(187-109-131-85-49-16-50-86-131)153(146)181-103-125-73-37-10-38-74-125)198-142-135(92-170)190-162(197-141)155(183-105-127-77-41-12-42-78-127)149(142)177-99-121-65-29-6-30-66-121/h1-90,134-171H,91-115H2/t134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148+,149+,150+,151+,152+,153+,154+,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-/m1/s1.
What are the key properties of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol?
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol has a molecular weight of 2757.24 g/mol, XLogP of 24.81, 61 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(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]methanol is sourced from PubChem (CID 44606507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).