tert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate

C161H173NO31 — CID 82135369

IUPACtert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate
SMILESCN(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]7COCc1ccccc1)O[C@@H]6COCc1ccccc1)O[C@@H]5COCc1ccccc1)O[C@@H]4COCc1ccccc1)O[C@@H]3COCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C161H173NO31/c1-161(2,3)193-160(163)162(4)90-130-136-142(169-96-118-66-32-10-33-67-118)148(175-102-124-78-44-16-45-79-124)154(181-130)188-137-131(108-164-91-113-56-22-5-23-57-113)183-156(150(177-104-126-82-48-18-49-83-126)143(137)170-97-119-68-34-11-35-69-119)190-139-133(110-166-93-115-60-26-7-27-61-115)185-158(152(179-106-128-86-52-20-53-87-128)145(139)172-99-121-72-38-13-39-73-121)192-141-135(112-168-95-117-64-30-9-31-65-117)186-159(153(180-107-129-88-54-21-55-89-129)147(141)174-101-123-76-42-15-43-77-123)191-140-134(111-167-94-116-62-28-8-29-63-116)184-157(151(178-105-127-84-50-19-51-85-127)146(140)173-100-122-74-40-14-41-75-122)189-138-132(109-165-92-114-58-24-6-25-59-114)182-155(187-136)149(176-103-125-80-46-17-47-81-125)144(138)171-98-120-70-36-12-37-71-120/h5-89,130-159H,90-112H2,1-4H3/t130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142+,143+,144+,145+,146+,147+,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-/m1/s1
InChIKeyZLVIFBFNYRWAHQ-VRTHQCMQSA-N
MW2618.13 g/mol
LogP26.64
Rot. Bonds58

About tert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate

tert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate (PubChem CID 82135369) has the molecular formula C161H173NO31 and a molecular weight of 2618.13 g/mol. Its IUPAC name is tert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate
PubChem CID82135369
Molecular FormulaC161H173NO31
Molecular Weight2618.13 g/mol
Exact Mass2616.20
IUPAC Nametert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate
SMILESCN(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]7COCc1ccccc1)O[C@@H]6COCc1ccccc1)O[C@@H]5COCc1ccccc1)O[C@@H]4COCc1ccccc1)O[C@@H]3COCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C161H173NO31/c1-161(2,3)193-160(163)162(4)90-130-136-142(169-96-118-66-32-10-33-67-118)148(175-102-124-78-44-16-45-79-124)154(181-130)188-137-131(108-164-91-113-56-22-5-23-57-113)183-156(150(177-104-126-82-48-18-49-83-126)143(137)170-97-119-68-34-11-35-69-119)190-139-133(110-166-93-115-60-26-7-27-61-115)185-158(152(179-106-128-86-52-20-53-87-128)145(139)172-99-121-72-38-13-39-73-121)192-141-135(112-168-95-117-64-30-9-31-65-117)186-159(153(180-107-129-88-54-21-55-89-129)147(141)174-101-123-76-42-15-43-77-123)191-140-134(111-167-94-116-62-28-8-29-63-116)184-157(151(178-105-127-84-50-19-51-85-127)146(140)173-100-122-74-40-14-41-75-122)189-138-132(109-165-92-114-58-24-6-25-59-114)182-155(187-136)149(176-103-125-80-46-17-47-81-125)144(138)171-98-120-70-36-12-37-71-120/h5-89,130-159H,90-112H2,1-4H3/t130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142+,143+,144+,145+,146+,147+,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-/m1/s1
InChIKeyZLVIFBFNYRWAHQ-VRTHQCMQSA-N
XLogP26.64
TPSA297.21 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds58
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002618.13
LogP ≤ 526.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Analyze tert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate (CID 82135369) is tert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate is CN(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]7COCc1ccccc1)O[C@@H]6COCc1ccccc1)O[C@@H]5COCc1ccccc1)O[C@@H]4COCc1ccccc1)O[C@@H]3COCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate?
The InChIKey is ZLVIFBFNYRWAHQ-VRTHQCMQSA-N. The full InChI is InChI=1S/C161H173NO31/c1-161(2,3)193-160(163)162(4)90-130-136-142(169-96-118-66-32-10-33-67-118)148(175-102-124-78-44-16-45-79-124)154(181-130)188-137-131(108-164-91-113-56-22-5-23-57-113)183-156(150(177-104-126-82-48-18-49-83-126)143(137)170-97-119-68-34-11-35-69-119)190-139-133(110-166-93-115-60-26-7-27-61-115)185-158(152(179-106-128-86-52-20-53-87-128)145(139)172-99-121-72-38-13-39-73-121)192-141-135(112-168-95-117-64-30-9-31-65-117)186-159(153(180-107-129-88-54-21-55-89-129)147(141)174-101-123-76-42-15-43-77-123)191-140-134(111-167-94-116-62-28-8-29-63-116)184-157(151(178-105-127-84-50-19-51-85-127)146(140)173-100-122-74-40-14-41-75-122)189-138-132(109-165-92-114-58-24-6-25-59-114)182-155(187-136)149(176-103-125-80-46-17-47-81-125)144(138)171-98-120-70-36-12-37-71-120/h5-89,130-159H,90-112H2,1-4H3/t130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142+,143+,144+,145+,146+,147+,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-/m1/s1.
What are the key properties of tert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate?
tert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate has a molecular weight of 2618.13 g/mol, XLogP of 26.64, 58 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(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]methyl]-N-methylcarbamate is sourced from PubChem (CID 82135369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).