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]carbamate

C160H171NO31 — CID 82135359

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]carbamate
SMILESCC(C)(C)OC(=O)NC[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
InChIInChI=1S/C160H171NO31/c1-160(2,3)192-159(162)161-89-129-135-141(168-95-117-65-31-9-32-66-117)147(174-101-123-77-43-15-44-78-123)153(180-129)187-136-130(107-163-90-112-55-21-4-22-56-112)182-155(149(176-103-125-81-47-17-48-82-125)142(136)169-96-118-67-33-10-34-68-118)189-138-132(109-165-92-114-59-25-6-26-60-114)184-157(151(178-105-127-85-51-19-52-86-127)144(138)171-98-120-71-37-12-38-72-120)191-140-134(111-167-94-116-63-29-8-30-64-116)185-158(152(179-106-128-87-53-20-54-88-128)146(140)173-100-122-75-41-14-42-76-122)190-139-133(110-166-93-115-61-27-7-28-62-115)183-156(150(177-104-126-83-49-18-50-84-126)145(139)172-99-121-73-39-13-40-74-121)188-137-131(108-164-91-113-57-23-5-24-58-113)181-154(186-135)148(175-102-124-79-45-16-46-80-124)143(137)170-97-119-69-35-11-36-70-119/h4-88,129-158H,89-111H2,1-3H3,(H,161,162)/t129-,130-,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-/m1/s1
InChIKeyNWPMNSXIVYXFOY-UHXHHGFJSA-N
MW2604.10 g/mol
LogP26.29
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]carbamate

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]carbamate (PubChem CID 82135359) has the molecular formula C160H171NO31 and a molecular weight of 2604.10 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]carbamate.

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]carbamate
PubChem CID82135359
Molecular FormulaC160H171NO31
Molecular Weight2604.10 g/mol
Exact Mass2602.18
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]carbamate
SMILESCC(C)(C)OC(=O)NC[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
InChIInChI=1S/C160H171NO31/c1-160(2,3)192-159(162)161-89-129-135-141(168-95-117-65-31-9-32-66-117)147(174-101-123-77-43-15-44-78-123)153(180-129)187-136-130(107-163-90-112-55-21-4-22-56-112)182-155(149(176-103-125-81-47-17-48-82-125)142(136)169-96-118-67-33-10-34-68-118)189-138-132(109-165-92-114-59-25-6-26-60-114)184-157(151(178-105-127-85-51-19-52-86-127)144(138)171-98-120-71-37-12-38-72-120)191-140-134(111-167-94-116-63-29-8-30-64-116)185-158(152(179-106-128-87-53-20-54-88-128)146(140)173-100-122-75-41-14-42-76-122)190-139-133(110-166-93-115-61-27-7-28-62-115)183-156(150(177-104-126-83-49-18-50-84-126)145(139)172-99-121-73-39-13-40-74-121)188-137-131(108-164-91-113-57-23-5-24-58-113)181-154(186-135)148(175-102-124-79-45-16-46-80-124)143(137)170-97-119-69-35-11-36-70-119/h4-88,129-158H,89-111H2,1-3H3,(H,161,162)/t129-,130-,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-/m1/s1
InChIKeyNWPMNSXIVYXFOY-UHXHHGFJSA-N
XLogP26.29
TPSA306.00 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds58
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002604.10
LogP ≤ 526.29
H-Bond Donors ≤ 51
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]carbamate with MolForge

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Related Compounds

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[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
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benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate
CID 14481018
benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate
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CID 11707114

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]carbamate?
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]carbamate (CID 82135359) 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]carbamate.
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]carbamate?
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]carbamate is CC(C)(C)OC(=O)NC[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.
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]carbamate?
The InChIKey is NWPMNSXIVYXFOY-UHXHHGFJSA-N. The full InChI is InChI=1S/C160H171NO31/c1-160(2,3)192-159(162)161-89-129-135-141(168-95-117-65-31-9-32-66-117)147(174-101-123-77-43-15-44-78-123)153(180-129)187-136-130(107-163-90-112-55-21-4-22-56-112)182-155(149(176-103-125-81-47-17-48-82-125)142(136)169-96-118-67-33-10-34-68-118)189-138-132(109-165-92-114-59-25-6-26-60-114)184-157(151(178-105-127-85-51-19-52-86-127)144(138)171-98-120-71-37-12-38-72-120)191-140-134(111-167-94-116-63-29-8-30-64-116)185-158(152(179-106-128-87-53-20-54-88-128)146(140)173-100-122-75-41-14-42-76-122)190-139-133(110-166-93-115-61-27-7-28-62-115)183-156(150(177-104-126-83-49-18-50-84-126)145(139)172-99-121-73-39-13-40-74-121)188-137-131(108-164-91-113-57-23-5-24-58-113)181-154(186-135)148(175-102-124-79-45-16-46-80-124)143(137)170-97-119-69-35-11-36-70-119/h4-88,129-158H,89-111H2,1-3H3,(H,161,162)/t129-,130-,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-/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]carbamate?
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]carbamate has a molecular weight of 2604.10 g/mol, XLogP of 26.29, 58 rotatable bonds, 1 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]carbamate is sourced from PubChem (CID 82135359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).