(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-(azidomethyl)-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9-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]nonatetracontane

C139H148N4O27 — CID 82135361

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-(azidomethyl)-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9-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]nonatetracontane

(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-(azidomethyl)-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9-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]nonatetracontane (PubChem CID 82135361) has the molecular formula C139H148N4O27 and a molecular weight of 2306.71 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-(azidomethyl)-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9-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]nonatetracontane.

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-(azidomethyl)-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9-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]nonatetracontane
• PubChem CID: 82135361
• Molecular Formula: C139H148N4O27
• Molecular Weight: 2306.71 g/mol
• Exact Mass: 2305.03
• 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-(azidomethyl)-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9-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]nonatetracontane
• 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]8CNCC(=C)COC[C@H]4O5)O[C@@H]7COCc1ccccc1)O[C@@H]6COCc1ccccc1)O[C@@H]3CN=[N+]=[N-]
• InChI: InChI=1S/C139H148N4O27/c1-3-110-116-122(147-80-98-50-22-6-23-51-98)128(153-86-104-62-34-12-35-63-104)134(159-110)167-118-112(76-142-143-140)161-136(130(155-88-106-66-38-14-39-67-106)124(118)149-82-100-54-26-8-27-55-100)168-119-113-92-144-77-95(2)74-141-75-111-117(123(148-81-99-52-24-7-25-53-99)129(135(160-111)165-116)154-87-105-64-36-13-37-65-105)166-137-131(156-89-107-68-40-15-41-69-107)126(151-84-102-58-30-10-31-59-102)120(114(163-137)93-145-78-96-46-18-4-19-47-96)170-139-133(158-91-109-72-44-17-45-73-109)127(152-85-103-60-32-11-33-61-103)121(115(164-139)94-146-79-97-48-20-5-21-49-97)169-138(162-113)132(157-90-108-70-42-16-43-71-108)125(119)150-83-101-56-28-9-29-57-101/h3-73,110-139,141H,1-2,74-94H2/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: WUFOOPVSXDWEGD-ZAZQZCNXSA-N
• XLogP: 21.79
• TPSA: 310.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 47
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2306.71
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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-(azidomethyl)-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9-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]nonatetracontane?

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-(azidomethyl)-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9-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]nonatetracontane (CID 82135361) 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-(azidomethyl)-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9-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]nonatetracontane.

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-(azidomethyl)-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9-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]nonatetracontane?

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-(azidomethyl)-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9-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]nonatetracontane 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]8CNCC(=C)COC[C@H]4O5)O[C@@H]7COCc1ccccc1)O[C@@H]6COCc1ccccc1)O[C@@H]3CN=[N+]=[N-].

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-(azidomethyl)-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9-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]nonatetracontane?

The InChIKey is WUFOOPVSXDWEGD-ZAZQZCNXSA-N. The full InChI is InChI=1S/C139H148N4O27/c1-3-110-116-122(147-80-98-50-22-6-23-51-98)128(153-86-104-62-34-12-35-63-104)134(159-110)167-118-112(76-142-143-140)161-136(130(155-88-106-66-38-14-39-67-106)124(118)149-82-100-54-26-8-27-55-100)168-119-113-92-144-77-95(2)74-141-75-111-117(123(148-81-99-52-24-7-25-53-99)129(135(160-111)165-116)154-87-105-64-36-13-37-65-105)166-137-131(156-89-107-68-40-15-41-69-107)126(151-84-102-58-30-10-31-59-102)120(114(163-137)93-145-78-96-46-18-4-19-47-96)170-139-133(158-91-109-72-44-17-45-73-109)127(152-85-103-60-32-11-33-61-103)121(115(164-139)94-146-79-97-48-20-5-21-49-97)169-138(162-113)132(157-90-108-70-42-16-43-71-108)125(119)150-83-101-56-28-9-29-57-101/h3-73,110-139,141H,1-2,74-94H2/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-(azidomethyl)-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9-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]nonatetracontane?

(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-(azidomethyl)-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9-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]nonatetracontane has a molecular weight of 2306.71 g/mol, XLogP of 21.79, 47 rotatable bonds, 1 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-(azidomethyl)-19-ethenyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9-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]nonatetracontane is sourced from PubChem (CID 82135361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).