Question 1

What is the IUPAC name of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methanol?

Accepted Answer

The IUPAC name of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methanol (CID 102344761) is [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methanol.

Question 2

What is the SMILES notation for [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methanol?

Accepted Answer

The canonical SMILES for [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-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]1[C@@H](OCc1ccccc1)[C@H]2OCc1ccccc1)O[C@@H]7COCc1ccccc1)O[C@@H]6COCc1ccccc1)O[C@@H]5COCc1ccccc1)O[C@@H]4COCc1ccccc1)O[C@@H]3COCc1ccccc1.

Question 3

What is the InChIKey of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methanol?

Accepted Answer

The InChIKey is QBFPZGNAQQAJKZ-QUXBDHNHSA-N. The full InChI is InChI=1S/C155H162O30/c156-86-126-132-138(162-92-114-62-28-6-29-63-114)144(168-98-120-74-40-12-41-75-120)150(174-126)181-133-127(104-157-87-109-52-18-1-19-53-109)176-152(146(170-100-122-78-44-14-45-79-122)139(133)163-93-115-64-30-7-31-65-115)183-135-129(106-159-89-111-56-22-3-23-57-111)178-154(148(172-102-124-82-48-16-49-83-124)141(135)165-95-117-68-34-9-35-69-117)185-137-131(108-161-91-113-60-26-5-27-61-113)179-155(149(173-103-125-84-50-17-51-85-125)143(137)167-97-119-72-38-11-39-73-119)184-136-130(107-160-90-112-58-24-4-25-59-112)177-153(147(171-101-123-80-46-15-47-81-123)142(136)166-96-118-70-36-10-37-71-118)182-134-128(105-158-88-110-54-20-2-21-55-110)175-151(180-132)145(169-99-121-76-42-13-43-77-121)140(134)164-94-116-66-32-8-33-67-116/h1-85,126-156H,86-108H2/t126-,127-,128-,129-,130-,131-,132+,133+,134+,135+,136+,137+,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-/m1/s1.

Question 4

What are the key properties of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methanol?

Accepted Answer

[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methanol has a molecular weight of 2504.97 g/mol, XLogP of 24.76, 57 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methanol is sourced from PubChem (CID 102344761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	2504.97
LogP ≤ 5	24.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methanol
PubChem CID	102344761
Molecular Formula	C155H162O30
Molecular Weight	2504.97 g/mol
Exact Mass	2503.12
IUPAC Name	[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methanol
SMILES	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]1[C@@H](OCc1ccccc1)[C@H]2OCc1ccccc1)O[C@@H]7COCc1ccccc1)O[C@@H]6COCc1ccccc1)O[C@@H]5COCc1ccccc1)O[C@@H]4COCc1ccccc1)O[C@@H]3COCc1ccccc1
InChI	InChI=1S/C155H162O30/c156-86-126-132-138(162-92-114-62-28-6-29-63-114)144(168-98-120-74-40-12-41-75-120)150(174-126)181-133-127(104-157-87-109-52-18-1-19-53-109)176-152(146(170-100-122-78-44-14-45-79-122)139(133)163-93-115-64-30-7-31-65-115)183-135-129(106-159-89-111-56-22-3-23-57-111)178-154(148(172-102-124-82-48-16-49-83-124)141(135)165-95-117-68-34-9-35-69-117)185-137-131(108-161-91-113-60-26-5-27-61-113)179-155(149(173-103-125-84-50-17-51-85-125)143(137)167-97-119-72-38-11-39-73-119)184-136-130(107-160-90-112-58-24-4-25-59-112)177-153(147(171-101-123-80-46-15-47-81-123)142(136)166-96-118-70-36-10-37-71-118)182-134-128(105-158-88-110-54-20-2-21-55-110)175-151(180-132)145(169-99-121-76-42-13-43-77-121)140(134)164-94-116-66-32-8-33-67-116/h1-85,126-156H,86-108H2/t126-,127-,128-,129-,130-,131-,132+,133+,134+,135+,136+,137+,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-/m1/s1
InChIKey	QBFPZGNAQQAJKZ-QUXBDHNHSA-N
XLogP	24.76
TPSA	287.90 Å²
H-Bond Donors	1
H-Bond Acceptors	30
Rotatable Bonds	57
Heavy Atoms	185
Complexity	—