tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate

C52H48N2O11 — CID 100966466

IUPACtetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate
SMILESCOC(=O)[C@]12[C@@H]3[C@@H]([C@@H]4O[C@H]3c3ccccc34)[C@](C(=O)OC)([C@H]3C4OC([C@H]31)[C@H]1[C@@H]4[C@]3(C(=O)OC)[C@@H]4[C@@H]([C@@H]5O[C@H]4c4ccccc45)[C@@]1(C(=O)OC)N3Cc1ccccc1)N2Cc1ccccc1
InChIInChI=1S/C52H48N2O11/c1-59-45(55)49-31-32(40-28-20-12-11-19-27(28)39(31)63-40)50(46(56)60-2,53(49)23-25-15-7-5-8-16-25)36-35(49)43-37-38(44(36)65-43)52(48(58)62-4)34-33(41-29-21-13-14-22-30(29)42(34)64-41)51(37,47(57)61-3)54(52)24-26-17-9-6-10-18-26/h5-22,31-44H,23-24H2,1-4H3/t31-,32+,33+,34-,35+,36-,37-,38+,39+,40-,41-,42+,43?,44?,49+,50-,51-,52+
InChIKeyVPZZYDRMIKPNRC-BFRRCVHASA-N
MW876.96 g/mol
LogP5.06
Rot. Bonds8

About tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate

tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate (PubChem CID 100966466) has the molecular formula C52H48N2O11 and a molecular weight of 876.96 g/mol. Its IUPAC name is tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate
PubChem CID100966466
Molecular FormulaC52H48N2O11
Molecular Weight876.96 g/mol
Exact Mass876.33
IUPAC Nametetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate
SMILESCOC(=O)[C@]12[C@@H]3[C@@H]([C@@H]4O[C@H]3c3ccccc34)[C@](C(=O)OC)([C@H]3C4OC([C@H]31)[C@H]1[C@@H]4[C@]3(C(=O)OC)[C@@H]4[C@@H]([C@@H]5O[C@H]4c4ccccc45)[C@@]1(C(=O)OC)N3Cc1ccccc1)N2Cc1ccccc1
InChIInChI=1S/C52H48N2O11/c1-59-45(55)49-31-32(40-28-20-12-11-19-27(28)39(31)63-40)50(46(56)60-2,53(49)23-25-15-7-5-8-16-25)36-35(49)43-37-38(44(36)65-43)52(48(58)62-4)34-33(41-29-21-13-14-22-30(29)42(34)64-41)51(37,47(57)61-3)54(52)24-26-17-9-6-10-18-26/h5-22,31-44H,23-24H2,1-4H3/t31-,32+,33+,34-,35+,36-,37-,38+,39+,40-,41-,42+,43?,44?,49+,50-,51-,52+
InChIKeyVPZZYDRMIKPNRC-BFRRCVHASA-N
XLogP5.06
TPSA139.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.96
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate?
The IUPAC name of tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate (CID 100966466) is tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate.
What is the SMILES notation for tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate?
The canonical SMILES for tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate is COC(=O)[C@]12[C@@H]3[C@@H]([C@@H]4O[C@H]3c3ccccc34)[C@](C(=O)OC)([C@H]3C4OC([C@H]31)[C@H]1[C@@H]4[C@]3(C(=O)OC)[C@@H]4[C@@H]([C@@H]5O[C@H]4c4ccccc45)[C@@]1(C(=O)OC)N3Cc1ccccc1)N2Cc1ccccc1.
What is the InChIKey of tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate?
The InChIKey is VPZZYDRMIKPNRC-BFRRCVHASA-N. The full InChI is InChI=1S/C52H48N2O11/c1-59-45(55)49-31-32(40-28-20-12-11-19-27(28)39(31)63-40)50(46(56)60-2,53(49)23-25-15-7-5-8-16-25)36-35(49)43-37-38(44(36)65-43)52(48(58)62-4)34-33(41-29-21-13-14-22-30(29)42(34)64-41)51(37,47(57)61-3)54(52)24-26-17-9-6-10-18-26/h5-22,31-44H,23-24H2,1-4H3/t31-,32+,33+,34-,35+,36-,37-,38+,39+,40-,41-,42+,43?,44?,49+,50-,51-,52+.
What are the key properties of tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate?
tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate has a molecular weight of 876.96 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate is sourced from PubChem (CID 100966466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).