(1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone

C63H84N6O18 — CID 71479774

IUPAC(1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone
SMILESCC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NC[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NC[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NC[C@H]2O1
InChIInChI=1S/C63H84N6O18/c1-58(2)76-40-31-64-52(70)37(28-34-22-16-13-17-23-34)68-56(74)50-47(83-62(9,10)86-50)44-42(78-60(5,6)80-44)33-66-54(72)39(30-36-26-20-15-21-27-36)69-57(75)51-48(84-63(11,12)87-51)45-41(77-59(3,4)81-45)32-65-53(71)38(29-35-24-18-14-19-25-35)67-55(73)49-46(43(40)79-58)82-61(7,8)85-49/h13-27,37-51H,28-33H2,1-12H3,(H,64,70)(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,69,75)/t37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+/m0/s1
InChIKeyAWBNRSZLMDWPRR-NWCHCCQHSA-N
MW1213.39 g/mol
LogP2.65
Rot. Bonds6

About (1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone

(1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone (PubChem CID 71479774) has the molecular formula C63H84N6O18 and a molecular weight of 1213.39 g/mol. Its IUPAC name is (1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone.

Molecular Properties

Compound Name(1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone
PubChem CID71479774
Molecular FormulaC63H84N6O18
Molecular Weight1213.39 g/mol
Exact Mass1212.58
IUPAC Name(1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone
SMILESCC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NC[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NC[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NC[C@H]2O1
InChIInChI=1S/C63H84N6O18/c1-58(2)76-40-31-64-52(70)37(28-34-22-16-13-17-23-34)68-56(74)50-47(83-62(9,10)86-50)44-42(78-60(5,6)80-44)33-66-54(72)39(30-36-26-20-15-21-27-36)69-57(75)51-48(84-63(11,12)87-51)45-41(77-59(3,4)81-45)32-65-53(71)38(29-35-24-18-14-19-25-35)67-55(73)49-46(43(40)79-58)82-61(7,8)85-49/h13-27,37-51H,28-33H2,1-12H3,(H,64,70)(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,69,75)/t37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+/m0/s1
InChIKeyAWBNRSZLMDWPRR-NWCHCCQHSA-N
XLogP2.65
TPSA285.36 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.39
LogP ≤ 52.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze (1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone with MolForge

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Related Compounds

(1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione
CID 101272718
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(3R)-3-benzylpiperazine-2,5-dione
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6-benzylpiperazine-2,3,5-trione
CID 14446168
trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211209
(5S)-5-benzylimidazolidin-4-one
CID 174267947
(3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 59131827
(3S,5R)-3-benzyl-5-cyclohexylpiperazin-2-one
CID 132820338
(3S,5S)-3-benzyl-5-cyclohexylpiperazin-2-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone?
The IUPAC name of (1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone (CID 71479774) is (1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone.
What is the SMILES notation for (1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone?
The canonical SMILES for (1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone is CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NC[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NC[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NC[C@H]2O1.
What is the InChIKey of (1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone?
The InChIKey is AWBNRSZLMDWPRR-NWCHCCQHSA-N. The full InChI is InChI=1S/C63H84N6O18/c1-58(2)76-40-31-64-52(70)37(28-34-22-16-13-17-23-34)68-56(74)50-47(83-62(9,10)86-50)44-42(78-60(5,6)80-44)33-66-54(72)39(30-36-26-20-15-21-27-36)69-57(75)51-48(84-63(11,12)87-51)45-41(77-59(3,4)81-45)32-65-53(71)38(29-35-24-18-14-19-25-35)67-55(73)49-46(43(40)79-58)82-61(7,8)85-49/h13-27,37-51H,28-33H2,1-12H3,(H,64,70)(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,69,75)/t37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+/m0/s1.
What are the key properties of (1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone?
(1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone has a molecular weight of 1213.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone is sourced from PubChem (CID 71479774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).