11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene

C42H48O9 — CID 100935683

IUPAC11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene
SMILESc1cc2c3c(c1)Cc1cccc(c1OCCOCCOCCO3)Cc1cc3cc(c1)OCCOCCOCCOCCOc1cc(cc(c1)C2)C3
InChIInChI=1S/C42H48O9/c1-3-35-24-33-22-31-21-32-23-34(29-40(27-32)49-18-14-45-10-8-43-7-9-44-13-17-48-39(26-31)28-33)25-36-4-2-6-38-30-37(5-1)41(35)50-19-15-46-11-12-47-16-20-51-42(36)38/h1-6,22-23,26-29H,7-21,24-25,30H2
InChIKeyLWXFLCHPXDMNLP-UHFFFAOYSA-N
MW696.84 g/mol
LogP5.99
Rot. Bonds

About 11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene

11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene (PubChem CID 100935683) has the molecular formula C42H48O9 and a molecular weight of 696.84 g/mol. Its IUPAC name is 11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene.

Molecular Properties

Compound Name11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene
PubChem CID100935683
Molecular FormulaC42H48O9
Molecular Weight696.84 g/mol
Exact Mass696.33
IUPAC Name11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene
SMILESc1cc2c3c(c1)Cc1cccc(c1OCCOCCOCCO3)Cc1cc3cc(c1)OCCOCCOCCOCCOc1cc(cc(c1)C2)C3
InChIInChI=1S/C42H48O9/c1-3-35-24-33-22-31-21-32-23-34(29-40(27-32)49-18-14-45-10-8-43-7-9-44-13-17-48-39(26-31)28-33)25-36-4-2-6-38-30-37(5-1)41(35)50-19-15-46-11-12-47-16-20-51-42(36)38/h1-6,22-23,26-29H,7-21,24-25,30H2
InChIKeyLWXFLCHPXDMNLP-UHFFFAOYSA-N
XLogP5.99
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene with MolForge

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Related Compounds

3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene
CID 2725030
2a,5a,8a,13,16,19,22a,25a,28a,31a,33,34a,36,37a,39,53,56,59,62,65,68,82,85,88-tetracosaoxanonadecacyclo[108.28.1.111,120.121,90.131,100.141,70.151,80.05,138.07,12.020,25.027,32.040,45.047,52.069,74.076,81.089,94.096,101.0109,114.0116,121]tetratetracontahecta-a(1a),1(38a),2,4,7(12),8,9a(10a),10,11a(12a),13a(14a),16a(21a),17a(18a),19a(20a),20(25),21,23,27,29,31,40(45),41,43,47(52),48,50,69,71,73,76,78,80,89(94),90,92,96,98-hexatriacontaene
CID 101223802
3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene
CID 10794741
3,6,9,16,19,22,36,39,42,45,48-undecaoxaoctacyclo[32.25.1.124,50.02,56.010,15.023,28.030,35.049,54]henhexaconta-1(59),2(56),10,12,14,23,25,27,30,32,34,49(54),50,52,57-pentadecaene
CID 132552412
3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene
CID 132552414
3,6,9,12,15,29,41-heptaoxa-32,35,38-trithiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene
CID 102421971
3,6,9,20,23,26,40,43,46,49,52-undecaoxanonacyclo[36.25.1.128,54.02,60.010,15.014,19.027,32.034,39.053,58]pentahexaconta-1(63),2(60),10,12,14,16,18,27,29,31,34,36,38,53(58),54,56,61-heptadecaene
CID 101388994
9,15-diiodo-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaene-37,38-diol
CID 10533304
40,41-diethoxy-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
CID 10579962
2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene
CID 542566
43,44-bis(phenylmethoxy)-3,6,9,12,15,18-hexaoxahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1(35),2(32),19(24),20,22,26,28,30(44),33,37(43),38,40-dodecaene
CID 102167065
49,50,51-tris(phenylmethoxy)-25,28,31,34,37,40-hexaoxaheptacyclo[21.18.7.17,11.113,17.143,47.05,41.019,24]henpentaconta-1(41),2,4,7(51),8,10,13,15,17(50),19,21,23,43(49),44,46-pentadecaene
CID 10898374

Frequently Asked Questions

What is the IUPAC name of 11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene?
The IUPAC name of 11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene (CID 100935683) is 11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene.
What is the SMILES notation for 11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene?
The canonical SMILES for 11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene is c1cc2c3c(c1)Cc1cccc(c1OCCOCCOCCO3)Cc1cc3cc(c1)OCCOCCOCCOCCOc1cc(cc(c1)C2)C3.
What is the InChIKey of 11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene?
The InChIKey is LWXFLCHPXDMNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O9/c1-3-35-24-33-22-31-21-32-23-34(29-40(27-32)49-18-14-45-10-8-43-7-9-44-13-17-48-39(26-31)28-33)25-36-4-2-6-38-30-37(5-1)41(35)50-19-15-46-11-12-47-16-20-51-42(36)38/h1-6,22-23,26-29H,7-21,24-25,30H2.
What are the key properties of 11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene?
11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene has a molecular weight of 696.84 g/mol, XLogP of 5.99, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene is sourced from PubChem (CID 100935683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).