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

C44H52O7S3 — CID 102421971

IUPAC3,6,9,12,15,29,41-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
SMILESc1cc2c3c(c1)Cc1cccc4c1OCCSCCSCCSCCOc1c(cccc1Cc1cccc(c1OCCOCCOCCOCCO3)C4)C2
InChIInChI=1S/C44H52O7S3/c1-5-33-29-37-9-3-11-39-31-35-7-2-8-36-32-40-12-4-10-38(44(40)51-22-24-53-26-28-54-27-25-52-23-21-50-43(37)39)30-34(6-1)41(33)48-19-17-46-15-13-45-14-16-47-18-20-49-42(35)36/h1-12H,13-32H2
InChIKeyXKGDSLYZIWFNFG-UHFFFAOYSA-N
MW789.09 g/mol
LogP8.15
Rot. Bonds

About 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

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 (PubChem CID 102421971) has the molecular formula C44H52O7S3 and a molecular weight of 789.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,6,9,12,15,29,41-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
PubChem CID102421971
Molecular FormulaC44H52O7S3
Molecular Weight789.09 g/mol
Exact Mass788.29
IUPAC Name3,6,9,12,15,29,41-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
SMILESc1cc2c3c(c1)Cc1cccc4c1OCCSCCSCCSCCOc1c(cccc1Cc1cccc(c1OCCOCCOCCOCCO3)C4)C2
InChIInChI=1S/C44H52O7S3/c1-5-33-29-37-9-3-11-39-31-35-7-2-8-36-32-40-12-4-10-38(44(40)51-22-24-53-26-28-54-27-25-52-23-21-50-43(37)39)30-34(6-1)41(33)48-19-17-46-15-13-45-14-16-47-18-20-49-42(35)36/h1-12H,13-32H2
InChIKeyXKGDSLYZIWFNFG-UHFFFAOYSA-N
XLogP8.15
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.09
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 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
3,6,9,16,19,22,36,39,42,45,48-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
3,6,9,20,23,26,40,43,46,49,52-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
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
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
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
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
bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane
CID 139089839

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc2c3c(c1)Cc1cccc4c1OCCSCCSCCSCCOc1c(cccc1Cc1cccc(c1OCCOCCOCCOCCO3)C4)C2.
What is the InChIKey of 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?
The InChIKey is XKGDSLYZIWFNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52O7S3/c1-5-33-29-37-9-3-11-39-31-35-7-2-8-36-32-40-12-4-10-38(44(40)51-22-24-53-26-28-54-27-25-52-23-21-50-43(37)39)30-34(6-1)41(33)48-19-17-46-15-13-45-14-16-47-18-20-49-42(35)36/h1-12H,13-32H2.
What are the key properties of 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?
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 has a molecular weight of 789.09 g/mol, XLogP of 8.15, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102421971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).