(5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene

C62H60N2O5S — CID 135044514

IUPAC(5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene
SMILESc1ccc(CN2Cc3c(ccc4ccccc34)OCCOCCOc3ccc4ccccc4c3CN(Cc3ccccc3)[C@H](c3ccccc3)COCc3ccc(s3)COC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C62H60N2O5S/c1-5-17-47(18-6-1)39-63-41-57-55-27-15-13-21-49(55)29-33-61(57)68-37-35-65-36-38-69-62-34-30-50-22-14-16-28-56(50)58(62)42-64(40-48-19-7-2-8-20-48)60(52-25-11-4-12-26-52)46-67-44-54-32-31-53(70-54)43-66-45-59(63)51-23-9-3-10-24-51/h1-34,59-60H,35-46H2/t59-,60-/m0/s1
InChIKeyRLPVIGYDUYCZBO-WBLNBYGBSA-N
MW945.24 g/mol
LogP13.76
Rot. Bonds6

About (5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene

(5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene (PubChem CID 135044514) has the molecular formula C62H60N2O5S and a molecular weight of 945.24 g/mol. Its IUPAC name is (5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene.

Molecular Properties

Compound Name(5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene
PubChem CID135044514
Molecular FormulaC62H60N2O5S
Molecular Weight945.24 g/mol
Exact Mass944.42
IUPAC Name(5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene
SMILESc1ccc(CN2Cc3c(ccc4ccccc34)OCCOCCOc3ccc4ccccc4c3CN(Cc3ccccc3)[C@H](c3ccccc3)COCc3ccc(s3)COC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C62H60N2O5S/c1-5-17-47(18-6-1)39-63-41-57-55-27-15-13-21-49(55)29-33-61(57)68-37-35-65-36-38-69-62-34-30-50-22-14-16-28-56(50)58(62)42-64(40-48-19-7-2-8-20-48)60(52-25-11-4-12-26-52)46-67-44-54-32-31-53(70-54)43-66-45-59(63)51-23-9-3-10-24-51/h1-34,59-60H,35-46H2/t59-,60-/m0/s1
InChIKeyRLPVIGYDUYCZBO-WBLNBYGBSA-N
XLogP13.76
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.24
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene with MolForge

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Related Compounds

(5R,32R)-6,31-dibenzyl-5,32-diphenyl-3,14,17,20,23,34-hexaoxa-39-thia-6,31-diazatetracyclo[34.2.1.08,13.024,29]nonatriaconta-1(38),8,10,12,24,26,28,36-octaene
CID 135029202
(5S,26S)-6,25-dibenzyl-5,26-diphenyl-3,14,17,28-tetraoxa-33-thia-6,25-diazatetracyclo[28.2.1.08,13.018,23]tritriaconta-1(32),8,10,12,18,20,22,30-octaene
CID 135029217
(12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-39-thia-11,24-diazapentacyclo[32.3.1.116,19.04,9.026,31]nonatriaconta-1(38),4,6,8,16,18,26,28,30,34,36-undecaene
CID 135029349
(21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne
CID 135031138
(5R,26R)-6,25-dibenzyl-5,26-diphenyl-3,14,17,28-tetraoxa-33-thia-6,25-diazatetracyclo[28.2.1.08,13.018,23]tritriaconta-1(32),8,10,12,18,20,22,30-octaene
CID 135031139
(5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene
CID 135031140
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CID 21182622
N-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine
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CID 57723916
2-[(3-Methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
CID 66689765

Frequently Asked Questions

What is the IUPAC name of (5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene?
The IUPAC name of (5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene (CID 135044514) is (5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene.
What is the SMILES notation for (5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene?
The canonical SMILES for (5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene is c1ccc(CN2Cc3c(ccc4ccccc34)OCCOCCOc3ccc4ccccc4c3CN(Cc3ccccc3)[C@H](c3ccccc3)COCc3ccc(s3)COC[C@H]2c2ccccc2)cc1.
What is the InChIKey of (5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene?
The InChIKey is RLPVIGYDUYCZBO-WBLNBYGBSA-N. The full InChI is InChI=1S/C62H60N2O5S/c1-5-17-47(18-6-1)39-63-41-57-55-27-15-13-21-49(55)29-33-61(57)68-37-35-65-36-38-69-62-34-30-50-22-14-16-28-56(50)58(62)42-64(40-48-19-7-2-8-20-48)60(52-25-11-4-12-26-52)46-67-44-54-32-31-53(70-54)43-66-45-59(63)51-23-9-3-10-24-51/h1-34,59-60H,35-46H2/t59-,60-/m0/s1.
What are the key properties of (5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene?
(5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene has a molecular weight of 945.24 g/mol, XLogP of 13.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene is sourced from PubChem (CID 135044514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).