13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene

C185H120O4S — CID 159853392

IUPAC13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)oc1cc2c(cc13)c1ccccc1c1c3ccccc3ccc21.CC1(C)c2ccccc2-c2cc3c(cc21)oc1cc2c(cc13)c1ccccc1c1ccc3ccccc3c12.CC1(C)c2ccccc2-c2cc3c(cc21)oc1cc2c4cc5ccccc5cc4c4ccccc4c2cc13.CC1(C)c2ccccc2-c2cc3c(cc21)oc1cc2c4ccccc4c4cc5ccccc5cc4c2cc13.CC1(C)c2ccccc2-c2cc3c(cc21)sc1cc2c4ccccc4c4c5ccccc5ccc4c2cc13
InChIInChI=1S/4C37H24O.C37H24S/c1-37(2)32-14-8-7-12-24(32)29-18-31-30-17-27-23-11-5-6-13-25(23)36-22-10-4-3-9-21(22)15-16-26(36)28(27)19-34(30)38-35(31)20-33(29)37;1-37(2)33-14-8-7-13-25(33)30-18-32-31-17-28-27-16-22-10-4-3-9-21(22)15-26(27)23-11-5-6-12-24(23)29(28)19-35(31)38-36(32)20-34(30)37;1-37(2)33-14-8-7-13-25(33)30-18-32-31-17-28-24-12-6-5-11-23(24)26-15-21-9-3-4-10-22(21)16-27(26)29(28)19-35(31)38-36(32)20-34(30)37;1-37(2)32-14-8-7-13-25(32)28-18-30-29-17-27-24-12-6-5-11-23(24)26-16-15-21-9-3-4-10-22(21)36(26)31(27)19-34(29)38-35(30)20-33(28)37;1-37(2)32-14-8-7-12-24(32)29-18-31-30-17-27-26-16-15-21-9-3-4-10-22(21)36(26)25-13-6-5-11-23(25)28(27)19-34(30)38-35(31)20-33(29)37/h5*3-20H,1-2H3
InChIKeyNQFMLQFOSOWWHJ-UHFFFAOYSA-N
MW2439.06 g/mol
LogP52.99
Rot. Bonds

About 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene

13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene (PubChem CID 159853392) has the molecular formula C185H120O4S and a molecular weight of 2439.06 g/mol. Its IUPAC name is 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene.

Molecular Properties

Compound Name13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene
PubChem CID159853392
Molecular FormulaC185H120O4S
Molecular Weight2439.06 g/mol
Exact Mass2436.89
IUPAC Name13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)oc1cc2c(cc13)c1ccccc1c1c3ccccc3ccc21.CC1(C)c2ccccc2-c2cc3c(cc21)oc1cc2c(cc13)c1ccccc1c1ccc3ccccc3c12.CC1(C)c2ccccc2-c2cc3c(cc21)oc1cc2c4cc5ccccc5cc4c4ccccc4c2cc13.CC1(C)c2ccccc2-c2cc3c(cc21)oc1cc2c4ccccc4c4cc5ccccc5cc4c2cc13.CC1(C)c2ccccc2-c2cc3c(cc21)sc1cc2c4ccccc4c4c5ccccc5ccc4c2cc13
InChIInChI=1S/4C37H24O.C37H24S/c1-37(2)32-14-8-7-12-24(32)29-18-31-30-17-27-23-11-5-6-13-25(23)36-22-10-4-3-9-21(22)15-16-26(36)28(27)19-34(30)38-35(31)20-33(29)37;1-37(2)33-14-8-7-13-25(33)30-18-32-31-17-28-27-16-22-10-4-3-9-21(22)15-26(27)23-11-5-6-12-24(23)29(28)19-35(31)38-36(32)20-34(30)37;1-37(2)33-14-8-7-13-25(33)30-18-32-31-17-28-24-12-6-5-11-23(24)26-15-21-9-3-4-10-22(21)16-27(26)29(28)19-35(31)38-36(32)20-34(30)37;1-37(2)32-14-8-7-13-25(32)28-18-30-29-17-27-24-12-6-5-11-23(24)26-16-15-21-9-3-4-10-22(21)36(26)31(27)19-34(29)38-35(30)20-33(28)37;1-37(2)32-14-8-7-12-24(32)29-18-31-30-17-27-26-16-15-21-9-3-4-10-22(21)36(26)25-13-6-5-11-23(25)28(27)19-34(30)38-35(31)20-33(29)37/h5*3-20H,1-2H3
InChIKeyNQFMLQFOSOWWHJ-UHFFFAOYSA-N
XLogP52.99
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms190
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002439.06
LogP ≤ 552.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene with MolForge

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Related Compounds

13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene
CID 147097625
12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene
CID 147186453
decacyclo[20.14.1.14,15.02,20.05,14.06,11.023,32.025,30.033,37.019,38]octatriaconta-1(36),2(20),3,5(14),6,8,10,12,15(38),16,18,21,23,25,27,29,31,33(37),34-nonadecaene;decacyclo[20.14.1.14,15.02,20.05,14.06,11.023,32.026,31.033,37.019,38]octatriaconta-1,3,5(14),6,8,10,12,15(38),16,18,20,22(37),23(32),24,26,28,30,33,35-nonadecaene;decacyclo[20.14.1.14,15.02,20.05,14.07,12.023,32.026,31.033,37.019,38]octatriaconta-1,3,5,7,9,11,13,15(38),16,18,20,22(37),23(32),24,26,28,30,33,35-nonadecaene;26,26-dimethylundecacyclo[20.17.1.14,15.02,20.05,14.07,12.023,35.025,33.027,32.036,40.019,41]hentetraconta-1,3,5,7,9,11,13,15(41),16,18,20,22(40),23,25(33),27,29,31,34,36,38-icosaene
CID 162236128
7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran
CID 155007965
N-(9,9-dimethylfluoren-2-yl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-yl)dibenzofuran-2-amine
CID 130464947
19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene
CID 130189595
2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165101648
17,17-dimethyl-N,N-bis(3-methylphenyl)-13-phenyl-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaen-10-amine;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;32,32-dimethyl-N,N,36-triphenyl-36-azanonacyclo[20.14.0.02,15.03,8.09,14.016,21.023,35.025,33.026,31]hexatriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25(33),26(31),27,29,34-heptadecaen-29-amine
CID 158361810
N-(9,9-dimethylfluoren-2-yl)-N-spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yldibenzofuran-3-amine
CID 130463385
20,20-dimethylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14,16,18,21,23-dodecaene
CID 123610165
21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene
CID 126674040
26-[8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzothiophen-2-yl]-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene;26-[8-(7,7-dimethylbenzo[g]fluoren-9-yl)dibenzothiophen-2-yl]-14-oxaheptacyclo[15.12.0.03,15.04,13.06,11.018,23.024,29]nonacosa-1,3(15),4,6,8,10,12,16,18,20,22,24(29),25,27-tetradecaene;21-(8-fluoranthen-3-yldibenzothiophen-2-yl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaene;26-(8-fluoranthen-8-yldibenzothiophen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaene
CID 164987665

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene?
The IUPAC name of 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene (CID 159853392) is 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene.
What is the SMILES notation for 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene?
The canonical SMILES for 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene is CC1(C)c2ccccc2-c2cc3c(cc21)oc1cc2c(cc13)c1ccccc1c1c3ccccc3ccc21.CC1(C)c2ccccc2-c2cc3c(cc21)oc1cc2c(cc13)c1ccccc1c1ccc3ccccc3c12.CC1(C)c2ccccc2-c2cc3c(cc21)oc1cc2c4cc5ccccc5cc4c4ccccc4c2cc13.CC1(C)c2ccccc2-c2cc3c(cc21)oc1cc2c4ccccc4c4cc5ccccc5cc4c2cc13.CC1(C)c2ccccc2-c2cc3c(cc21)sc1cc2c4ccccc4c4c5ccccc5ccc4c2cc13.
What is the InChIKey of 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene?
The InChIKey is NQFMLQFOSOWWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C37H24O.C37H24S/c1-37(2)32-14-8-7-12-24(32)29-18-31-30-17-27-23-11-5-6-13-25(23)36-22-10-4-3-9-21(22)15-16-26(36)28(27)19-34(30)38-35(31)20-33(29)37;1-37(2)33-14-8-7-13-25(33)30-18-32-31-17-28-27-16-22-10-4-3-9-21(22)15-26(27)23-11-5-6-12-24(23)29(28)19-35(31)38-36(32)20-34(30)37;1-37(2)33-14-8-7-13-25(33)30-18-32-31-17-28-24-12-6-5-11-23(24)26-15-21-9-3-4-10-22(21)16-27(26)29(28)19-35(31)38-36(32)20-34(30)37;1-37(2)32-14-8-7-13-25(32)28-18-30-29-17-27-24-12-6-5-11-23(24)26-16-15-21-9-3-4-10-22(21)36(26)31(27)19-34(29)38-35(30)20-33(28)37;1-37(2)32-14-8-7-12-24(32)29-18-31-30-17-27-26-16-15-21-9-3-4-10-22(21)36(26)25-13-6-5-11-23(25)28(27)19-34(30)38-35(31)20-33(29)37/h5*3-20H,1-2H3.
What are the key properties of 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene?
13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene has a molecular weight of 2439.06 g/mol, XLogP of 52.99, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene is sourced from PubChem (CID 159853392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).