10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene

C54H54O12 — CID 101016148

IUPAC10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene
SMILES[2H]C([2H])([2H])Oc1cc2c3cc1OC([2H])([2H])C([2H])([2H])Oc1cc4c(cc1OC([2H])([2H])[2H])Cc1cc5c(OC([2H])([2H])[2H])cc1Cc1cc(c(OC([2H])([2H])[2H])cc1C4)OC([2H])([2H])C([2H])([2H])Oc1cc(c(cc1OC([2H])([2H])[2H])Cc1cc(c(OC([2H])([2H])[2H])cc1C3)OC([2H])([2H])C([2H])([2H])O5)C2
InChIInChI=1S/C54H54O12/c1-55-43-19-31-13-38-26-50-45(57-3)21-33(38)15-39-27-52-44(56-2)20-32(39)14-37(31)25-49(43)61-7-8-62-51-28-40-16-35-23-47(59-5)53(65-10-9-63-50)30-42(35)18-36-24-48(60-6)54(66-12-11-64-52)29-41(36)17-34(40)22-46(51)58-4/h19-30H,7-18H2,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D2,8D2,9D2,10D2,11D2,12D2
InChIKeySQMLCHVWDQRDTG-IQRXAWHISA-N
MW925.20 g/mol
LogP8.91
Rot. Bonds12

About 10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene

10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene (PubChem CID 101016148) has the molecular formula C54H54O12 and a molecular weight of 925.20 g/mol. Its IUPAC name is 10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene.

Molecular Properties

Compound Name10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene
PubChem CID101016148
Molecular FormulaC54H54O12
Molecular Weight925.20 g/mol
Exact Mass924.55
IUPAC Name10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene
SMILES[2H]C([2H])([2H])Oc1cc2c3cc1OC([2H])([2H])C([2H])([2H])Oc1cc4c(cc1OC([2H])([2H])[2H])Cc1cc5c(OC([2H])([2H])[2H])cc1Cc1cc(c(OC([2H])([2H])[2H])cc1C4)OC([2H])([2H])C([2H])([2H])Oc1cc(c(cc1OC([2H])([2H])[2H])Cc1cc(c(OC([2H])([2H])[2H])cc1C3)OC([2H])([2H])C([2H])([2H])O5)C2
InChIInChI=1S/C54H54O12/c1-55-43-19-31-13-38-26-50-45(57-3)21-33(38)15-39-27-52-44(56-2)20-32(39)14-37(31)25-49(43)61-7-8-62-51-28-40-16-35-23-47(59-5)53(65-10-9-63-50)30-42(35)18-36-24-48(60-6)54(66-12-11-64-52)29-41(36)17-34(40)22-46(51)58-4/h19-30H,7-18H2,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D2,8D2,9D2,10D2,11D2,12D2
InChIKeySQMLCHVWDQRDTG-IQRXAWHISA-N
XLogP8.91
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.20
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene with MolForge

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Related Compounds

9,16,30,37-tetramethoxy-11,14,32,35,43,46-hexaoxadecacyclo[22.18.4.37,36.318,31.16,10.115,19.04,41.021,26.028,51.039,48]tetrapentaconta-1,3,6(54),7,9,15,17,19(53),21,23,25,28,30,36,38,41,47,50-octadecaene-2,23-diol
CID 102021987
chloroform;2,9,16,23,25,30,37,50,53-nonamethoxy-11,14,32,35,43,46-hexaoxadecacyclo[22.18.4.37,36.318,31.16,10.115,19.04,41.021,26.028,51.039,48]tetrapentaconta-1,3,6(54),7,9,15,17,19(53),21,23,25,28,30,36,38,41,47,50-octadecaene
CID 139092735
(19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione
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5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione
CID 10752785
6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline;hydrochloride
CID 146157655
6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde
CID 164843046
5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 4918984
3-[3-[[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-dideuteriomethyl]-methylamino]-3,3-dideuteriopropyl]-4,4,5,5-tetradeuterio-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 44601218
5,5,6,7,7-pentadeuteriocyclopenta[f][1,3]benzodioxol-6-amine
CID 168797077
5,6,12,13,19-pentamethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene
CID 102106088
14-deuterio-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792588
gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate
CID 139143657

Frequently Asked Questions

What is the IUPAC name of 10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene?
The IUPAC name of 10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene (CID 101016148) is 10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene.
What is the SMILES notation for 10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene?
The canonical SMILES for 10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene is [2H]C([2H])([2H])Oc1cc2c3cc1OC([2H])([2H])C([2H])([2H])Oc1cc4c(cc1OC([2H])([2H])[2H])Cc1cc5c(OC([2H])([2H])[2H])cc1Cc1cc(c(OC([2H])([2H])[2H])cc1C4)OC([2H])([2H])C([2H])([2H])Oc1cc(c(cc1OC([2H])([2H])[2H])Cc1cc(c(OC([2H])([2H])[2H])cc1C3)OC([2H])([2H])C([2H])([2H])O5)C2.
What is the InChIKey of 10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene?
The InChIKey is SQMLCHVWDQRDTG-IQRXAWHISA-N. The full InChI is InChI=1S/C54H54O12/c1-55-43-19-31-13-38-26-50-45(57-3)21-33(38)15-39-27-52-44(56-2)20-32(39)14-37(31)25-49(43)61-7-8-62-51-28-40-16-35-23-47(59-5)53(65-10-9-63-50)30-42(35)18-36-24-48(60-6)54(66-12-11-64-52)29-41(36)17-34(40)22-46(51)58-4/h19-30H,7-18H2,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D2,8D2,9D2,10D2,11D2,12D2.
What are the key properties of 10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene?
10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene has a molecular weight of 925.20 g/mol, XLogP of 8.91, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10,11,11,31,31,32,32,44,44,45,45-dodecadeuterio-7,14,21,28,35,42-hexakis(trideuteriomethoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene is sourced from PubChem (CID 101016148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).