[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-(azidomethyl)-20-[(benzylamino)methyl]-15-ethenyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-25,30-bis(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

C142H150N4O27 — CID 82135360

About [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-(azidomethyl)-20-[(benzylamino)methyl]-15-ethenyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-25,30-bis(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

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-(azidomethyl)-20-[(benzylamino)methyl]-15-ethenyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-25,30-bis(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 82135360) has the molecular formula C142H150N4O27 and a molecular weight of 2344.76 g/mol. Its IUPAC name is [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-(azidomethyl)-20-[(benzylamino)methyl]-15-ethenyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-25,30-bis(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.

Molecular Properties

• Compound Name: [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-(azidomethyl)-20-[(benzylamino)methyl]-15-ethenyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-25,30-bis(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: 82135360
• Molecular Formula: C142H150N4O27
• Molecular Weight: 2344.76 g/mol
• Exact Mass: 2343.05
• IUPAC Name: [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-(azidomethyl)-20-[(benzylamino)methyl]-15-ethenyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-25,30-bis(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: 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](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]7CNCc1ccccc1)O[C@@H]6COCc1ccccc1)O[C@@H]5COCc1ccccc1)O[C@@H]4CO)O[C@@H]3CN=[N+]=[N-]
• InChI: InChI=1S/C142H150N4O27/c1-2-113-119-125(150-84-101-54-24-6-25-55-101)131(156-90-107-66-36-12-37-67-107)137(162-113)170-121-115(80-145-146-143)164-139(133(158-92-109-70-40-14-41-71-109)127(121)152-86-103-58-28-8-29-59-103)171-122-116(81-147)165-140(134(159-93-110-72-42-15-43-73-110)128(122)153-87-104-60-30-9-31-61-104)172-123-117(96-148-82-99-50-20-4-21-51-99)167-142(136(161-95-112-76-46-17-47-77-112)129(123)154-88-105-62-32-10-33-63-105)173-124-118(97-149-83-100-52-22-5-23-53-100)166-141(135(160-94-111-74-44-16-45-75-111)130(124)155-89-106-64-34-11-35-65-106)169-120-114(79-144-78-98-48-18-3-19-49-98)163-138(168-119)132(157-91-108-68-38-13-39-69-108)126(120)151-85-102-56-26-7-27-57-102/h2-77,113-142,144,147H,1,78-97H2/t113-,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-,140-,141-,142-/m1/s1
• InChIKey: QOKPVHJVNNYPEU-JCIDVRKJSA-N
• XLogP: 22.40
• TPSA: 321.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 52
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2344.76
LogP ≤ 5	22.40
H-Bond Donors ≤ 5	2
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,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-(azidomethyl)-20-[(benzylamino)methyl]-15-ethenyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-25,30-bis(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?

The IUPAC name of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-(azidomethyl)-20-[(benzylamino)methyl]-15-ethenyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-25,30-bis(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 82135360) is [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-(azidomethyl)-20-[(benzylamino)methyl]-15-ethenyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-25,30-bis(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.

What is the SMILES notation for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-(azidomethyl)-20-[(benzylamino)methyl]-15-ethenyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-25,30-bis(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?

The canonical SMILES for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-(azidomethyl)-20-[(benzylamino)methyl]-15-ethenyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-25,30-bis(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 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](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]7CNCc1ccccc1)O[C@@H]6COCc1ccccc1)O[C@@H]5COCc1ccccc1)O[C@@H]4CO)O[C@@H]3CN=[N+]=[N-].

What is the InChIKey of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-(azidomethyl)-20-[(benzylamino)methyl]-15-ethenyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-25,30-bis(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?

The InChIKey is QOKPVHJVNNYPEU-JCIDVRKJSA-N. The full InChI is InChI=1S/C142H150N4O27/c1-2-113-119-125(150-84-101-54-24-6-25-55-101)131(156-90-107-66-36-12-37-67-107)137(162-113)170-121-115(80-145-146-143)164-139(133(158-92-109-70-40-14-41-71-109)127(121)152-86-103-58-28-8-29-59-103)171-122-116(81-147)165-140(134(159-93-110-72-42-15-43-73-110)128(122)153-87-104-60-30-9-31-61-104)172-123-117(96-148-82-99-50-20-4-21-51-99)167-142(136(161-95-112-76-46-17-47-77-112)129(123)154-88-105-62-32-10-33-63-105)173-124-118(97-149-83-100-52-22-5-23-53-100)166-141(135(160-94-111-74-44-16-45-75-111)130(124)155-89-106-64-34-11-35-65-106)169-120-114(79-144-78-98-48-18-3-19-49-98)163-138(168-119)132(157-91-108-68-38-13-39-69-108)126(120)151-85-102-56-26-7-27-57-102/h2-77,113-142,144,147H,1,78-97H2/t113-,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-,140-,141-,142-/m1/s1.

What are the key properties of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-(azidomethyl)-20-[(benzylamino)methyl]-15-ethenyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-25,30-bis(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?

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-(azidomethyl)-20-[(benzylamino)methyl]-15-ethenyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-25,30-bis(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 2344.76 g/mol, XLogP of 22.40, 52 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-(azidomethyl)-20-[(benzylamino)methyl]-15-ethenyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-25,30-bis(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 82135360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).