[(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-(aminomethyl)-38-benzyl-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4-(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

C139H150N2O27 — CID 82135362

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-(aminomethyl)-38-benzyl-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4-(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-(aminomethyl)-38-benzyl-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4-(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 82135362) has the molecular formula C139H150N2O27 and a molecular weight of 2280.72 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-(aminomethyl)-38-benzyl-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4-(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-(aminomethyl)-38-benzyl-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4-(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: 82135362
• Molecular Formula: C139H150N2O27
• Molecular Weight: 2280.72 g/mol
• Exact Mass: 2279.04
• 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-(aminomethyl)-38-benzyl-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4-(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=C[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]5O[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]8CN(Cc1ccccc1)CC(=C)COC[C@H]4O5)O[C@@H]7CO)O[C@@H]6COCc1ccccc1)O[C@@H]3CN
• InChI: InChI=1S/C139H150N2O27/c1-3-110-116-122(145-81-98-50-22-6-23-51-98)128(151-87-104-62-34-12-35-63-104)134(157-110)164-117-111(74-140)158-135(129(152-88-105-64-36-13-37-65-105)123(117)146-82-99-52-24-7-25-53-99)167-120-114-93-143-79-95(2)75-141(76-96-46-18-4-19-47-96)77-112-118(124(147-83-100-54-26-8-27-55-100)130(136(159-112)163-116)153-89-106-66-38-14-39-67-106)165-137-131(154-90-107-68-40-15-41-69-107)125(148-84-101-56-28-9-29-57-101)119(113(78-142)160-137)166-138-132(155-91-108-70-42-16-43-71-108)127(150-86-103-60-32-11-33-61-103)121(115(162-138)94-144-80-97-48-20-5-21-49-97)168-139(161-114)133(156-92-109-72-44-17-45-73-109)126(120)149-85-102-58-30-10-31-59-102/h3-73,110-139,142H,1-2,74-94,140H2/t110-,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-,139-/m1/s1
• InChIKey: OVFFJOOOBLATOT-ZAZQZCNXSA-N
• XLogP: 20.13
• TPSA: 289.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 45
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2280.72
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

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-(aminomethyl)-38-benzyl-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4-(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-(aminomethyl)-38-benzyl-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4-(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 82135362) 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-(aminomethyl)-38-benzyl-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4-(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-(aminomethyl)-38-benzyl-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4-(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-(aminomethyl)-38-benzyl-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4-(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=C[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]5O[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]8CN(Cc1ccccc1)CC(=C)COC[C@H]4O5)O[C@@H]7CO)O[C@@H]6COCc1ccccc1)O[C@@H]3CN.

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-(aminomethyl)-38-benzyl-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4-(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 OVFFJOOOBLATOT-ZAZQZCNXSA-N. The full InChI is InChI=1S/C139H150N2O27/c1-3-110-116-122(145-81-98-50-22-6-23-51-98)128(151-87-104-62-34-12-35-63-104)134(157-110)164-117-111(74-140)158-135(129(152-88-105-64-36-13-37-65-105)123(117)146-82-99-52-24-7-25-53-99)167-120-114-93-143-79-95(2)75-141(76-96-46-18-4-19-47-96)77-112-118(124(147-83-100-54-26-8-27-55-100)130(136(159-112)163-116)153-89-106-66-38-14-39-67-106)165-137-131(154-90-107-68-40-15-41-69-107)125(148-84-101-56-28-9-29-57-101)119(113(78-142)160-137)166-138-132(155-91-108-70-42-16-43-71-108)127(150-86-103-60-32-11-33-61-103)121(115(162-138)94-144-80-97-48-20-5-21-49-97)168-139(161-114)133(156-92-109-72-44-17-45-73-109)126(120)149-85-102-58-30-10-31-59-102/h3-73,110-139,142H,1-2,74-94,140H2/t110-,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-,139-/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-(aminomethyl)-38-benzyl-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4-(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-(aminomethyl)-38-benzyl-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4-(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 2280.72 g/mol, XLogP of 20.13, 45 rotatable bonds, 2 hydrogen bond donors, and 29 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-(aminomethyl)-38-benzyl-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4-(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 82135362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).