11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene

C50H56N2O10S — CID 102466547

IUPAC11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene
SMILESc1cc2ccc1COCCOCCOCCOCCOc1ccc(cc1)-c1nnc(s1)-c1ccc(cc1)OCCOCCOCCOCCOCc1ccc(cc1)-c1ccc-2cc1
InChIInChI=1S/C50H56N2O10S/c1-5-41-6-2-39(1)37-59-31-29-55-23-21-53-25-27-57-33-35-61-47-17-13-45(14-18-47)49-51-52-50(63-49)46-15-19-48(20-16-46)62-36-34-58-28-26-54-22-24-56-30-32-60-38-40-3-7-42(8-4-40)44-11-9-43(41)10-12-44/h1-20H,21-38H2
InChIKeySIORLQLKGIGTBF-UHFFFAOYSA-N
MW877.07 g/mol
LogP8.81
Rot. Bonds

About 11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene

11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene (PubChem CID 102466547) has the molecular formula C50H56N2O10S and a molecular weight of 877.07 g/mol. Its IUPAC name is 11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene.

Molecular Properties

Compound Name11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene
PubChem CID102466547
Molecular FormulaC50H56N2O10S
Molecular Weight877.07 g/mol
Exact Mass876.37
IUPAC Name11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene
SMILESc1cc2ccc1COCCOCCOCCOCCOc1ccc(cc1)-c1nnc(s1)-c1ccc(cc1)OCCOCCOCCOCCOCc1ccc(cc1)-c1ccc-2cc1
InChIInChI=1S/C50H56N2O10S/c1-5-41-6-2-39(1)37-59-31-29-55-23-21-53-25-27-57-33-35-61-47-17-13-45(14-18-47)49-51-52-50(63-49)46-15-19-48(20-16-46)62-36-34-58-28-26-54-22-24-56-30-32-60-38-40-3-7-42(8-4-40)44-11-9-43(41)10-12-44/h1-20H,21-38H2
InChIKeySIORLQLKGIGTBF-UHFFFAOYSA-N
XLogP8.81
TPSA118.08 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.07
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene with MolForge

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Related Compounds

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CID 11774686
2,5,8,11,16,19,22,25-octaoxatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaene
CID 101463672
(33E)-22,25,28,31,36,39,42,45-octaoxaheptacyclo[44.2.2.22,5.26,9.210,13.214,17.218,21]hexaconta-1(48),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),33,46,49-nonadecaene
CID 58971130
6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene
CID 101073467
(2Z)-2,3-diphenyl-8,11,14,17-tetraoxatricyclo[16.2.2.24,7]tetracosa-1(21),2,4,6,18(22),19,23-heptaene
CID 5380004
2,5-bis(4-phenylphenyl)-1,3,4-thiadiazole
CID 122206222
2,5-bis(4-methylphenyl)-1,3,4-thiadiazole
CID 12680531
ethane;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole
CID 145125829
2,5-bis[4-(furan-3-yl)phenyl]-1,3,4-thiadiazole
CID 122206225
1a,31,34,37,40,43,46,49,83,86,89,92,95,98-tetradecaoxa-9a,10a,12a,13a,18a,19a,21a,22a-octazapentadecacyclo[100.2.2.227,30.250,53.279,82.12,6.17,11.112,16.117,21.122,26.154,58.159,63.164,68.169,73.174,78]docosahecta-1(4a),2(22a),2a(3a),3,5,5a(6a),7,7a(8a),9,9a(78),10a(69),11(21a),11a(68),12(20a),12a(63),13,13a(54),14a(53),15,15a(50),16a(30),17(19a),17a(27),18,18a(26),20,22,24,28,51,55,57,59,61,64,66,70,72,74,76,79,81-dotetracontaene
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CID 63384144

Frequently Asked Questions

What is the IUPAC name of 11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene?
The IUPAC name of 11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene (CID 102466547) is 11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene.
What is the SMILES notation for 11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene?
The canonical SMILES for 11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene is c1cc2ccc1COCCOCCOCCOCCOc1ccc(cc1)-c1nnc(s1)-c1ccc(cc1)OCCOCCOCCOCCOCc1ccc(cc1)-c1ccc-2cc1.
What is the InChIKey of 11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene?
The InChIKey is SIORLQLKGIGTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N2O10S/c1-5-41-6-2-39(1)37-59-31-29-55-23-21-53-25-27-57-33-35-61-47-17-13-45(14-18-47)49-51-52-50(63-49)46-15-19-48(20-16-46)62-36-34-58-28-26-54-22-24-56-30-32-60-38-40-3-7-42(8-4-40)44-11-9-43(41)10-12-44/h1-20H,21-38H2.
What are the key properties of 11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene?
11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene has a molecular weight of 877.07 g/mol, XLogP of 8.81, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene is sourced from PubChem (CID 102466547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).