(2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone

C30H32N20O9 — CID 154728152

IUPAC(2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone
SMILESO=C1N2CN3C(=O)N4CN5C(=O)N6CN7CN8CN9C(=O)N%10CN1[C@H]1[C@@H]2N2CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN1C2=O)[C@H]%10[C@H]9%14)[C@H]8[C@H]7%13)[C@H]6[C@H]5%12)[C@H]4[C@H]3%11
InChIInChI=1S/C30H32N20O9/c51-22-33-2-31-1-32-3-34-15-17-40(23(34)52)7-44-19-21-48(28(44)57)10-47-20-18-43(27(47)56)6-39(22)16-14(33)37-4-35-12(31)13(32)36(24(35)53)5-38(15)26(55)42(17)9-46(19)30(59)50(21)11-49(20)29(58)45(18)8-41(16)25(37)54/h12-21H,1-11H2/t12-,13+,14+,15-,16-,17+,18+,19-,20-,21+
InChIKeyYVRFORCQEXXJTI-ZHHWNCLVSA-N
MW816.72 g/mol
LogP-4.88
Rot. Bonds

About (2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone

(2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone (PubChem CID 154728152) has the molecular formula C30H32N20O9 and a molecular weight of 816.72 g/mol. Its IUPAC name is (2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone.

Molecular Properties

Compound Name(2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone
PubChem CID154728152
Molecular FormulaC30H32N20O9
Molecular Weight816.72 g/mol
Exact Mass816.27
IUPAC Name(2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone
SMILESO=C1N2CN3C(=O)N4CN5C(=O)N6CN7CN8CN9C(=O)N%10CN1[C@H]1[C@@H]2N2CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN1C2=O)[C@H]%10[C@H]9%14)[C@H]8[C@H]7%13)[C@H]6[C@H]5%12)[C@H]4[C@H]3%11
InChIInChI=1S/C30H32N20O9/c51-22-33-2-31-1-32-3-34-15-17-40(23(34)52)7-44-19-21-48(28(44)57)10-47-20-18-43(27(47)56)6-39(22)16-14(33)37-4-35-12(31)13(32)36(24(35)53)5-38(15)26(55)42(17)9-46(19)30(59)50(21)11-49(20)29(58)45(18)8-41(16)25(37)54/h12-21H,1-11H2/t12-,13+,14+,15-,16-,17+,18+,19-,20-,21+
InChIKeyYVRFORCQEXXJTI-ZHHWNCLVSA-N
XLogP-4.88
TPSA218.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.72
LogP ≤ 5-4.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone with MolForge

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Related Compounds

3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone
CID 23626505
Cucurbit[5]uril hydrate, contains acid of crystalization
CID 71311117
CID 167328946
CID 167328946
CID 139247396
CID 139247396
1,3,5,7-tetrazatetracyclo[5.2.1.03,9.05,8]decane
CID 20667383
3-(1-hydroxy-2,2,6-trimethylpiperidin-4-yl)-9-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
CID 143193565
3-(4-ethyl-3,3,5,5-tetramethylpiperazin-1-yl)-9-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
CID 71020792
5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone
CID 132562136
2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid
CID 4894669
9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene
CID 155529152
(6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one
CID 139093199
dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate
CID 56966823

Frequently Asked Questions

What is the IUPAC name of (2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone?
The IUPAC name of (2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone (CID 154728152) is (2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone.
What is the SMILES notation for (2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone?
The canonical SMILES for (2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone is O=C1N2CN3C(=O)N4CN5C(=O)N6CN7CN8CN9C(=O)N%10CN1[C@H]1[C@@H]2N2CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN1C2=O)[C@H]%10[C@H]9%14)[C@H]8[C@H]7%13)[C@H]6[C@H]5%12)[C@H]4[C@H]3%11.
What is the InChIKey of (2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone?
The InChIKey is YVRFORCQEXXJTI-ZHHWNCLVSA-N. The full InChI is InChI=1S/C30H32N20O9/c51-22-33-2-31-1-32-3-34-15-17-40(23(34)52)7-44-19-21-48(28(44)57)10-47-20-18-43(27(47)56)6-39(22)16-14(33)37-4-35-12(31)13(32)36(24(35)53)5-38(15)26(55)42(17)9-46(19)30(59)50(21)11-49(20)29(58)45(18)8-41(16)25(37)54/h12-21H,1-11H2/t12-,13+,14+,15-,16-,17+,18+,19-,20-,21+.
What are the key properties of (2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone?
(2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone has a molecular weight of 816.72 g/mol, XLogP of -4.88, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone is sourced from PubChem (CID 154728152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).