[(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)-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

C138H149NO29 — CID 82135364

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)-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)-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 82135364) has the molecular formula C138H149NO29 and a molecular weight of 2285.69 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)-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)-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: 82135364
• Molecular Formula: C138H149NO29
• Molecular Weight: 2285.69 g/mol
• Exact Mass: 2284.02
• 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)-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=C1CNC[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]6COC1)O[C@@H]5CO)O[C@@H]4COCc1ccccc1
• InChI: InChI=1S/C138H149NO29/c1-94-72-139-73-109-115-121(145-79-97-48-20-4-21-49-97)127(151-85-103-60-32-10-33-61-103)133(157-109)166-119-113(92-143-77-95-44-16-2-17-45-95)161-136(130(154-88-106-66-38-13-39-67-106)125(119)149-83-101-56-28-8-29-57-101)165-117-111(75-141)159-135(129(153-87-105-64-36-12-37-65-105)123(117)147-81-99-52-24-6-25-53-99)167-118-112(91-142-76-94)160-138(132(156-90-108-70-42-15-43-71-108)124(118)148-82-100-54-26-7-27-55-100)168-120-114(93-144-78-96-46-18-3-19-47-96)162-137(131(155-89-107-68-40-14-41-69-107)126(120)150-84-102-58-30-9-31-59-102)164-116-110(74-140)158-134(163-115)128(152-86-104-62-34-11-35-63-104)122(116)146-80-98-50-22-5-23-51-98/h2-71,109-141H,1,72-93H2/t109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-/m1/s1
• InChIKey: SMCIIXHDGZHAOD-HKRIKKPFSA-N
• XLogP: 19.28
• TPSA: 301.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 46
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2285.69
LogP ≤ 5	19.28
H-Bond Donors ≤ 5	3
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)-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)-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 82135364) 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)-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)-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)-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=C1CNC[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]6COC1)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)-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 SMCIIXHDGZHAOD-HKRIKKPFSA-N. The full InChI is InChI=1S/C138H149NO29/c1-94-72-139-73-109-115-121(145-79-97-48-20-4-21-49-97)127(151-85-103-60-32-10-33-61-103)133(157-109)166-119-113(92-143-77-95-44-16-2-17-45-95)161-136(130(154-88-106-66-38-13-39-67-106)125(119)149-83-101-56-28-8-29-57-101)165-117-111(75-141)159-135(129(153-87-105-64-36-12-37-65-105)123(117)147-81-99-52-24-6-25-53-99)167-118-112(91-142-76-94)160-138(132(156-90-108-70-42-15-43-71-108)124(118)148-82-100-54-26-7-27-55-100)168-120-114(93-144-78-96-46-18-3-19-47-96)162-137(131(155-89-107-68-40-14-41-69-107)126(120)150-84-102-58-30-9-31-59-102)164-116-110(74-140)158-134(163-115)128(152-86-104-62-34-11-35-63-104)122(116)146-80-98-50-22-5-23-51-98/h2-71,109-141H,1,72-93H2/t109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-/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)-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)-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 2285.69 g/mol, XLogP of 19.28, 46 rotatable bonds, 3 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)-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 82135364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).