14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene

C40H46N4O3 — CID 78173538

IUPAC14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene
SMILESCCC12CC3CN4c5ccccc5C56CCN7CC8OC8C(CC)(CC8CN9c%10ccccc%10C%10(CCN(CC%11OC%111)C2%10)C39OC845)C76
InChIInChI=1S/C40H46N4O3/c1-3-35-17-23-19-43-28-12-8-6-10-26(28)38-14-16-42-22-30-32(46-30)36(4-2,34(38)42)18-24-20-44-27-11-7-5-9-25(27)37(39(23,44)47-40(24,38)43)13-15-41(33(35)37)21-29-31(35)45-29/h5-12,23-24,29-34H,3-4,13-22H2,1-2H3
InChIKeyUMIVYNNQXZYFTJ-UHFFFAOYSA-N
MW630.83 g/mol
LogP4.48
Rot. Bonds2

About 14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene

14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene (PubChem CID 78173538) has the molecular formula C40H46N4O3 and a molecular weight of 630.83 g/mol. Its IUPAC name is 14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene.

Molecular Properties

Compound Name14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene
PubChem CID78173538
Molecular FormulaC40H46N4O3
Molecular Weight630.83 g/mol
Exact Mass630.36
IUPAC Name14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene
SMILESCCC12CC3CN4c5ccccc5C56CCN7CC8OC8C(CC)(CC8CN9c%10ccccc%10C%10(CCN(CC%11OC%111)C2%10)C39OC845)C76
InChIInChI=1S/C40H46N4O3/c1-3-35-17-23-19-43-28-12-8-6-10-26(28)38-14-16-42-22-30-32(46-30)36(4-2,34(38)42)18-24-20-44-27-11-7-5-9-25(27)37(39(23,44)47-40(24,38)43)13-15-41(33(35)37)21-29-31(35)45-29/h5-12,23-24,29-34H,3-4,13-22H2,1-2H3
InChIKeyUMIVYNNQXZYFTJ-UHFFFAOYSA-N
XLogP4.48
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.83
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene with MolForge

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Related Compounds

methyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CID 162969578
methyl (1S,2R,4S,9R,17R,18R,22R)-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10,12,14-triene-18-carboxylate
CID 101306780
[(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol
CID 177464352
(1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one
CID 100927176
9-ethyl-7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 88870175
methyl (9R,21R)-2-acetyl-15-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 22213021
methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 139114739
methyl (2R,10S,17S,18S)-17-ethyl-3-methyl-14-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
CID 134939099
methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 540038
methyl (9R,15R,18R,21R)-2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 22213097
methyl (1R,9R,15R,16S,18R,21R)-15-methoxy-2-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 101287774
2-(4,4-diethylpiperidin-1-yl)benzoic acid
CID 63513477

Frequently Asked Questions

What is the IUPAC name of 14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene?
The IUPAC name of 14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene (CID 78173538) is 14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene.
What is the SMILES notation for 14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene?
The canonical SMILES for 14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene is CCC12CC3CN4c5ccccc5C56CCN7CC8OC8C(CC)(CC8CN9c%10ccccc%10C%10(CCN(CC%11OC%111)C2%10)C39OC845)C76.
What is the InChIKey of 14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene?
The InChIKey is UMIVYNNQXZYFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O3/c1-3-35-17-23-19-43-28-12-8-6-10-26(28)38-14-16-42-22-30-32(46-30)36(4-2,34(38)42)18-24-20-44-27-11-7-5-9-25(27)37(39(23,44)47-40(24,38)43)13-15-41(33(35)37)21-29-31(35)45-29/h5-12,23-24,29-34H,3-4,13-22H2,1-2H3.
What are the key properties of 14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene?
14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene has a molecular weight of 630.83 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene is sourced from PubChem (CID 78173538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).