(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

C58H56N2O4S — CID 135029349

IUPAC(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
SMILESc1ccc(CN2Cc3ccccc3OCc3cccc(c3)COc3ccccc3CN(Cc3ccccc3)[C@H](c3ccccc3)COCc3ccc(s3)COC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C58H56N2O4S/c1-5-18-45(19-6-1)35-59-37-51-28-13-15-30-57(51)63-39-47-22-17-23-48(34-47)40-64-58-31-16-14-29-52(58)38-60(36-46-20-7-2-8-21-46)56(50-26-11-4-12-27-50)44-62-42-54-33-32-53(65-54)41-61-43-55(59)49-24-9-3-10-25-49/h1-34,55-56H,35-44H2/t55-,56-/m0/s1
InChIKeyMKIZJHWSWYMEAX-ATMVKLMESA-N
MW877.16 g/mol
LogP13.14
Rot. Bonds6

About (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

(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 (PubChem CID 135029349) has the molecular formula C58H56N2O4S and a molecular weight of 877.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135029349
Molecular FormulaC58H56N2O4S
Molecular Weight877.16 g/mol
Exact Mass876.40
IUPAC Name(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
SMILESc1ccc(CN2Cc3ccccc3OCc3cccc(c3)COc3ccccc3CN(Cc3ccccc3)[C@H](c3ccccc3)COCc3ccc(s3)COC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C58H56N2O4S/c1-5-18-45(19-6-1)35-59-37-51-28-13-15-30-57(51)63-39-47-22-17-23-48(34-47)40-64-58-31-16-14-29-52(58)38-60(36-46-20-7-2-8-21-46)56(50-26-11-4-12-27-50)44-62-42-54-33-32-53(65-54)41-61-43-55(59)49-24-9-3-10-25-49/h1-34,55-56H,35-44H2/t55-,56-/m0/s1
InChIKeyMKIZJHWSWYMEAX-ATMVKLMESA-N
XLogP13.14
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.16
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 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
(4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene
CID 135030592
(12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne
CID 135031135
(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
(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
N-benzyl-N-[(S)-(3-ethynylthiophen-2-yl)-phenylmethyl]-2-phenoxyethanamine
CID 178251538
1-[1-Adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3481939
4-Benzyl-2-({2-[(thiophen-2-yl)methyl]phenoxy}methyl)morpholine
CID 13682481
1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-2-ylethenyl]phenoxy]propan-2-ol
CID 19958635
1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol
CID 19958850

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1ccc(CN2Cc3ccccc3OCc3cccc(c3)COc3ccccc3CN(Cc3ccccc3)[C@H](c3ccccc3)COCc3ccc(s3)COC[C@H]2c2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is MKIZJHWSWYMEAX-ATMVKLMESA-N. The full InChI is InChI=1S/C58H56N2O4S/c1-5-18-45(19-6-1)35-59-37-51-28-13-15-30-57(51)63-39-47-22-17-23-48(34-47)40-64-58-31-16-14-29-52(58)38-60(36-46-20-7-2-8-21-46)56(50-26-11-4-12-27-50)44-62-42-54-33-32-53(65-54)41-61-43-55(59)49-24-9-3-10-25-49/h1-34,55-56H,35-44H2/t55-,56-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 877.16 g/mol, XLogP of 13.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135029349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).