(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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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

C159H167NO29 — CID 82135377

IUPAC(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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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
SMILESC=C1COC[C@H]2O[C@@H]3O[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]8[C@H](OCc9ccccc9)[C@@H](OCc9ccccc9)[C@@H](O[C@H]2[C@H](OCc2ccccc2)[C@H]3OCc2ccccc2)O[C@@H]8COCc2ccccc2)O[C@@H]7COCc2ccccc2)O[C@@H]6CN(Cc2ccccc2)C1)O[C@@H]5COCc1ccccc1)O[C@@H]4COCc1ccccc1
InChIInChI=1S/C159H167NO29/c1-112-87-160(88-113-53-19-2-20-54-113)89-130-136-142(166-95-118-63-29-7-30-64-118)148(172-101-124-75-41-13-42-76-124)154(178-130)185-138-132(108-162-91-114-55-21-3-22-56-114)181-158(151(175-104-127-81-47-16-48-82-127)144(138)168-97-120-67-33-9-34-68-120)189-141-135(111-165-94-117-61-27-6-28-62-117)182-157(152(176-105-128-83-49-17-50-84-128)147(141)171-100-123-73-39-12-40-74-123)186-137-131(107-161-90-112)179-156(150(174-103-126-79-45-15-46-80-126)143(137)167-96-119-65-31-8-32-66-119)187-140-134(110-164-93-116-59-25-5-26-60-116)183-159(153(177-106-129-85-51-18-52-86-129)146(140)170-99-122-71-37-11-38-72-122)188-139-133(109-163-92-115-57-23-4-24-58-115)180-155(184-136)149(173-102-125-77-43-14-44-78-125)145(139)169-98-121-69-35-10-36-70-121/h2-86,130-159H,1,87-111H2/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
InChIKeyCHRVRGIVEPFWJM-VRTHQCMQSA-N
MW2556.06 g/mol
LogP25.64
Rot. Bonds54

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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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 82135377) has the molecular formula C159H167NO29 and a molecular weight of 2556.06 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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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 CID82135377
Molecular FormulaC159H167NO29
Molecular Weight2556.06 g/mol
Exact Mass2554.16
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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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
SMILESC=C1COC[C@H]2O[C@@H]3O[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]8[C@H](OCc9ccccc9)[C@@H](OCc9ccccc9)[C@@H](O[C@H]2[C@H](OCc2ccccc2)[C@H]3OCc2ccccc2)O[C@@H]8COCc2ccccc2)O[C@@H]7COCc2ccccc2)O[C@@H]6CN(Cc2ccccc2)C1)O[C@@H]5COCc1ccccc1)O[C@@H]4COCc1ccccc1
InChIInChI=1S/C159H167NO29/c1-112-87-160(88-113-53-19-2-20-54-113)89-130-136-142(166-95-118-63-29-7-30-64-118)148(172-101-124-75-41-13-42-76-124)154(178-130)185-138-132(108-162-91-114-55-21-3-22-56-114)181-158(151(175-104-127-81-47-16-48-82-127)144(138)168-97-120-67-33-9-34-68-120)189-141-135(111-165-94-117-61-27-6-28-62-117)182-157(152(176-105-128-83-49-17-50-84-128)147(141)171-100-123-73-39-12-40-74-123)186-137-131(107-161-90-112)179-156(150(174-103-126-79-45-15-46-80-126)143(137)167-96-119-65-31-8-32-66-119)187-140-134(110-164-93-116-59-25-5-26-60-116)183-159(153(177-106-129-85-51-18-52-86-129)146(140)170-99-122-71-37-11-38-72-122)188-139-133(109-163-92-115-57-23-4-24-58-115)180-155(184-136)149(173-102-125-77-43-14-44-78-125)145(139)169-98-121-69-35-10-36-70-121/h2-86,130-159H,1,87-111H2/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
InChIKeyCHRVRGIVEPFWJM-VRTHQCMQSA-N
XLogP25.64
TPSA270.91 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds54
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002556.06
LogP ≤ 525.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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 with MolForge

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CID 82135361

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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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 82135377) 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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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=C1COC[C@H]2O[C@@H]3O[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]8[C@H](OCc9ccccc9)[C@@H](OCc9ccccc9)[C@@H](O[C@H]2[C@H](OCc2ccccc2)[C@H]3OCc2ccccc2)O[C@@H]8COCc2ccccc2)O[C@@H]7COCc2ccccc2)O[C@@H]6CN(Cc2ccccc2)C1)O[C@@H]5COCc1ccccc1)O[C@@H]4COCc1ccccc1.
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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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 CHRVRGIVEPFWJM-VRTHQCMQSA-N. The full InChI is InChI=1S/C159H167NO29/c1-112-87-160(88-113-53-19-2-20-54-113)89-130-136-142(166-95-118-63-29-7-30-64-118)148(172-101-124-75-41-13-42-76-124)154(178-130)185-138-132(108-162-91-114-55-21-3-22-56-114)181-158(151(175-104-127-81-47-16-48-82-127)144(138)168-97-120-67-33-9-34-68-120)189-141-135(111-165-94-117-61-27-6-28-62-117)182-157(152(176-105-128-83-49-17-50-84-128)147(141)171-100-123-73-39-12-40-74-123)186-137-131(107-161-90-112)179-156(150(174-103-126-79-45-15-46-80-126)143(137)167-96-119-65-31-8-32-66-119)187-140-134(110-164-93-116-59-25-5-26-60-116)183-159(153(177-106-129-85-51-18-52-86-129)146(140)170-99-122-71-37-11-38-72-122)188-139-133(109-163-92-115-57-23-4-24-58-115)180-155(184-136)149(173-102-125-77-43-14-44-78-125)145(139)169-98-121-69-35-10-36-70-121/h2-86,130-159H,1,87-111H2/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 (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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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 2556.06 g/mol, XLogP of 25.64, 54 rotatable bonds, 0 hydrogen bond donors, and 30 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)-38-benzyl-36-methylidene-14,15,29,30,42,43,44,45,46,47,48,49-dodecakis(phenylmethoxy)-4,9,19,24-tetrakis(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 82135377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).