42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione

C40H29NO3 — CID 167125525

IUPAC42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione
SMILESO=C1c2cc3c(cc2C2CCC1CC2)c1c2ccc4cccc5oc(c2c45)c2c4cc5c(cc4n3c12)C(=O)C1CCC5CC1
InChIInChI=1S/C40H29NO3/c42-38-21-8-4-18(5-9-21)24-14-28-30(16-26(24)38)41-31-17-27-25(19-6-10-22(11-7-19)39(27)43)15-29(31)36-37(41)34(28)23-13-12-20-2-1-3-32-33(20)35(23)40(36)44-32/h1-3,12-19,21-22H,4-11H2
InChIKeyGDAMMYHJAXERCN-UHFFFAOYSA-N
MW571.68 g/mol
LogP10.27
Rot. Bonds

About 42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione

42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione (PubChem CID 167125525) has the molecular formula C40H29NO3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione.

Molecular Properties

Compound Name42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione
PubChem CID167125525
Molecular FormulaC40H29NO3
Molecular Weight571.68 g/mol
Exact Mass571.21
IUPAC Name42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione
SMILESO=C1c2cc3c(cc2C2CCC1CC2)c1c2ccc4cccc5oc(c2c45)c2c4cc5c(cc4n3c12)C(=O)C1CCC5CC1
InChIInChI=1S/C40H29NO3/c42-38-21-8-4-18(5-9-21)24-14-28-30(16-26(24)38)41-31-17-27-25(19-6-10-22(11-7-19)39(27)43)15-29(31)36-37(41)34(28)23-13-12-20-2-1-3-32-33(20)35(23)40(36)44-32/h1-3,12-19,21-22H,4-11H2
InChIKeyGDAMMYHJAXERCN-UHFFFAOYSA-N
XLogP10.27
TPSA51.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione with MolForge

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Related Compounds

18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione
CID 167124588
43-oxa-18-azaoctadecacyclo[46.6.6.210,13.16,18.02,47.03,44.04,42.07,17.09,15.019,40.021,38.023,37.024,29.030,37.031,36.049,54.055,60.041,61]trihexaconta-2(47),3(44),4(42),5,7,9(15),16,19,21(38),24,26,28,31,33,35,39,41(61),45,49,51,53,55,57,59-tetracosaene-14,22-dione
CID 164528548
7-phenyl-7,21,50-triazanonadecacyclo[53.2.2.213,16.226,29.242,45.15,50.19,33.02,53.04,51.06,36.08,35.010,20.012,18.022,32.024,30.039,49.041,47.021,63.038,60]heptahexaconta-2(53),3,5,8,10,12(18),19,22,24(30),31,33(63),34,36,38(60),39,41(47),48,51-octadecaene-17,25,46,54-tetrone
CID 164528431
CID 169156669
CID 169156669
14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione
CID 164528276
7,27-bis(1-adamantyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
CID 176762967
9-tert-butyl-29-azatetradecacyclo[32.6.6.617,24.15,29.02,32.04,30.06,11.014,28.016,26.018,23.035,40.041,46.013,47.048,53]tripentaconta-2(32),3,5,7,9,11,13(47),14,16(26),18,20,22,27,30,35,37,39,41,43,45,48,50,52-tricosaene-25,33-dione
CID 171432581
29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione
CID 164528524
27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile
CID 171410748
4-cyclopropylpyrene
CID 151298183
1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione
CID 167124729
31-oxa-1,5-diazadodecacyclo[22.17.1.15,16.02,23.04,21.06,15.09,14.028,42.029,41.030,38.032,37.020,43]tritetraconta-2(23),3,6(15),7,9,11,13,16,18,20(43),21,24(42),25,27,29(41),30(38),32,34,36,39-icosaene
CID 162480140

Frequently Asked Questions

What is the IUPAC name of 42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione?
The IUPAC name of 42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione (CID 167125525) is 42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione.
What is the SMILES notation for 42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione?
The canonical SMILES for 42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione is O=C1c2cc3c(cc2C2CCC1CC2)c1c2ccc4cccc5oc(c2c45)c2c4cc5c(cc4n3c12)C(=O)C1CCC5CC1.
What is the InChIKey of 42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione?
The InChIKey is GDAMMYHJAXERCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29NO3/c42-38-21-8-4-18(5-9-21)24-14-28-30(16-26(24)38)41-31-17-27-25(19-6-10-22(11-7-19)39(27)43)15-29(31)36-37(41)34(28)23-13-12-20-2-1-3-32-33(20)35(23)40(36)44-32/h1-3,12-19,21-22H,4-11H2.
What are the key properties of 42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione?
42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione has a molecular weight of 571.68 g/mol, XLogP of 10.27, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione is sourced from PubChem (CID 167125525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).