[(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,40R,42R,43S,44R,45S,46R,47S,48R,49S)-38-benzyl-24-(hydroxymethyl)-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,19-bis(phenylmethoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,41-tridecaoxa-38-azaoctacyclo[14.14.11.23,6.28,11.218,21.223,26.013,40.028,32]nonatetracontan-9-yl]methanol

C145H155NO29 — CID 82135363

About [(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,40R,42R,43S,44R,45S,46R,47S,48R,49S)-38-benzyl-24-(hydroxymethyl)-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,19-bis(phenylmethoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,41-tridecaoxa-38-azaoctacyclo[14.14.11.23,6.28,11.218,21.223,26.013,40.028,32]nonatetracontan-9-yl]methanol

[(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,40R,42R,43S,44R,45S,46R,47S,48R,49S)-38-benzyl-24-(hydroxymethyl)-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,19-bis(phenylmethoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,41-tridecaoxa-38-azaoctacyclo[14.14.11.23,6.28,11.218,21.223,26.013,40.028,32]nonatetracontan-9-yl]methanol (PubChem CID 82135363) has the molecular formula C145H155NO29 and a molecular weight of 2375.81 g/mol. Its IUPAC name is [(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,40R,42R,43S,44R,45S,46R,47S,48R,49S)-38-benzyl-24-(hydroxymethyl)-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,19-bis(phenylmethoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,41-tridecaoxa-38-azaoctacyclo[14.14.11.23,6.28,11.218,21.223,26.013,40.028,32]nonatetracontan-9-yl]methanol.

Molecular Properties

• Compound Name: [(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,40R,42R,43S,44R,45S,46R,47S,48R,49S)-38-benzyl-24-(hydroxymethyl)-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,19-bis(phenylmethoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,41-tridecaoxa-38-azaoctacyclo[14.14.11.23,6.28,11.218,21.223,26.013,40.028,32]nonatetracontan-9-yl]methanol
• PubChem CID: 82135363
• Molecular Formula: C145H155NO29
• Molecular Weight: 2375.81 g/mol
• Exact Mass: 2374.07
• IUPAC Name: [(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,40R,42R,43S,44R,45S,46R,47S,48R,49S)-38-benzyl-24-(hydroxymethyl)-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,19-bis(phenylmethoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,41-tridecaoxa-38-azaoctacyclo[14.14.11.23,6.28,11.218,21.223,26.013,40.028,32]nonatetracontan-9-yl]methanol
• SMILES: C=C1COC[C@H]2O[C@@H]3O[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]2[C@H](OCc2ccccc2)[C@H]3OCc2ccccc2)O[C@@H]8CO)O[C@@H]7COCc2ccccc2)O[C@@H]6CN(Cc2ccccc2)C1)O[C@@H]5CO)O[C@@H]4COCc1ccccc1
• InChI: InChI=1S/C145H155NO29/c1-100-77-146(78-101-47-17-2-18-48-101)79-116-122-128(152-85-104-53-23-5-24-54-104)134(158-91-110-65-35-11-36-66-110)140(164-116)173-126-120(98-150-83-102-49-19-3-20-50-102)168-143(137(161-94-113-71-41-14-42-72-113)132(126)156-89-108-61-31-9-32-62-108)172-124-118(81-148)166-142(136(160-93-112-69-39-13-40-70-112)130(124)154-87-106-57-27-7-28-58-106)174-125-119(97-149-82-100)167-145(139(163-96-115-75-45-16-46-76-115)131(125)155-88-107-59-29-8-30-60-107)175-127-121(99-151-84-103-51-21-4-22-52-103)169-144(138(162-95-114-73-43-15-44-74-114)133(127)157-90-109-63-33-10-34-64-109)171-123-117(80-147)165-141(170-122)135(159-92-111-67-37-12-38-68-111)129(123)153-86-105-55-25-6-26-56-105/h2-76,116-145,147-148H,1,77-99H2/t116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129+,130+,131+,132+,133+,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-/m1/s1
• InChIKey: HZUAMPYERUZEPR-MCLZKDEZSA-N
• XLogP: 21.19
• TPSA: 292.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 48
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2375.81
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,40R,42R,43S,44R,45S,46R,47S,48R,49S)-38-benzyl-24-(hydroxymethyl)-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,19-bis(phenylmethoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,41-tridecaoxa-38-azaoctacyclo[14.14.11.23,6.28,11.218,21.223,26.013,40.028,32]nonatetracontan-9-yl]methanol?

The IUPAC name of [(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,40R,42R,43S,44R,45S,46R,47S,48R,49S)-38-benzyl-24-(hydroxymethyl)-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,19-bis(phenylmethoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,41-tridecaoxa-38-azaoctacyclo[14.14.11.23,6.28,11.218,21.223,26.013,40.028,32]nonatetracontan-9-yl]methanol (CID 82135363) is [(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,40R,42R,43S,44R,45S,46R,47S,48R,49S)-38-benzyl-24-(hydroxymethyl)-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,19-bis(phenylmethoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,41-tridecaoxa-38-azaoctacyclo[14.14.11.23,6.28,11.218,21.223,26.013,40.028,32]nonatetracontan-9-yl]methanol.

What is the SMILES notation for [(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,40R,42R,43S,44R,45S,46R,47S,48R,49S)-38-benzyl-24-(hydroxymethyl)-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,19-bis(phenylmethoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,41-tridecaoxa-38-azaoctacyclo[14.14.11.23,6.28,11.218,21.223,26.013,40.028,32]nonatetracontan-9-yl]methanol?

The canonical SMILES for [(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,40R,42R,43S,44R,45S,46R,47S,48R,49S)-38-benzyl-24-(hydroxymethyl)-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,19-bis(phenylmethoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,41-tridecaoxa-38-azaoctacyclo[14.14.11.23,6.28,11.218,21.223,26.013,40.028,32]nonatetracontan-9-yl]methanol is C=C1COC[C@H]2O[C@@H]3O[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]2[C@H](OCc2ccccc2)[C@H]3OCc2ccccc2)O[C@@H]8CO)O[C@@H]7COCc2ccccc2)O[C@@H]6CN(Cc2ccccc2)C1)O[C@@H]5CO)O[C@@H]4COCc1ccccc1.

What is the InChIKey of [(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,40R,42R,43S,44R,45S,46R,47S,48R,49S)-38-benzyl-24-(hydroxymethyl)-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,19-bis(phenylmethoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,41-tridecaoxa-38-azaoctacyclo[14.14.11.23,6.28,11.218,21.223,26.013,40.028,32]nonatetracontan-9-yl]methanol?

The InChIKey is HZUAMPYERUZEPR-MCLZKDEZSA-N. The full InChI is InChI=1S/C145H155NO29/c1-100-77-146(78-101-47-17-2-18-48-101)79-116-122-128(152-85-104-53-23-5-24-54-104)134(158-91-110-65-35-11-36-66-110)140(164-116)173-126-120(98-150-83-102-49-19-3-20-50-102)168-143(137(161-94-113-71-41-14-42-72-113)132(126)156-89-108-61-31-9-32-62-108)172-124-118(81-148)166-142(136(160-93-112-69-39-13-40-70-112)130(124)154-87-106-57-27-7-28-58-106)174-125-119(97-149-82-100)167-145(139(163-96-115-75-45-16-46-76-115)131(125)155-88-107-59-29-8-30-60-107)175-127-121(99-151-84-103-51-21-4-22-52-103)169-144(138(162-95-114-73-43-15-44-74-114)133(127)157-90-109-63-33-10-34-64-109)171-123-117(80-147)165-141(170-122)135(159-92-111-67-37-12-38-68-111)129(123)153-86-105-55-25-6-26-56-105/h2-76,116-145,147-148H,1,77-99H2/t116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129+,130+,131+,132+,133+,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-/m1/s1.

What are the key properties of [(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,40R,42R,43S,44R,45S,46R,47S,48R,49S)-38-benzyl-24-(hydroxymethyl)-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,19-bis(phenylmethoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,41-tridecaoxa-38-azaoctacyclo[14.14.11.23,6.28,11.218,21.223,26.013,40.028,32]nonatetracontan-9-yl]methanol?

[(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,40R,42R,43S,44R,45S,46R,47S,48R,49S)-38-benzyl-24-(hydroxymethyl)-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,19-bis(phenylmethoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,41-tridecaoxa-38-azaoctacyclo[14.14.11.23,6.28,11.218,21.223,26.013,40.028,32]nonatetracontan-9-yl]methanol has a molecular weight of 2375.81 g/mol, XLogP of 21.19, 48 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,40R,42R,43S,44R,45S,46R,47S,48R,49S)-38-benzyl-24-(hydroxymethyl)-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,19-bis(phenylmethoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,41-tridecaoxa-38-azaoctacyclo[14.14.11.23,6.28,11.218,21.223,26.013,40.028,32]nonatetracontan-9-yl]methanol is sourced from PubChem (CID 82135363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).