9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol

C47H54O10 — CID 71538266

IUPAC9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol
SMILESCCOc1cc2c(OCC)cc1Cc1cc(O)c(cc1O)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(O)c(cc1O)C2
InChIInChI=1S/C47H54O10/c1-7-52-42-22-33-14-29-19-41(51)31(21-39(29)49)16-35-25-47(57-12-6)37(27-45(35)55-10-4)17-36-26-44(54-9-3)34(24-46(36)56-11-5)15-30-20-38(48)28(18-40(30)50)13-32(42)23-43(33)53-8-2/h18-27,48-51H,7-17H2,1-6H3
InChIKeySFFOSHAZPHDOQD-UHFFFAOYSA-N
MW778.94 g/mol
LogP9.17
Rot. Bonds12

About 9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol

9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol (PubChem CID 71538266) has the molecular formula C47H54O10 and a molecular weight of 778.94 g/mol. Its IUPAC name is 9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol.

Molecular Properties

Compound Name9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol
PubChem CID71538266
Molecular FormulaC47H54O10
Molecular Weight778.94 g/mol
Exact Mass778.37
IUPAC Name9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol
SMILESCCOc1cc2c(OCC)cc1Cc1cc(O)c(cc1O)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(O)c(cc1O)C2
InChIInChI=1S/C47H54O10/c1-7-52-42-22-33-14-29-19-41(51)31(21-39(29)49)16-35-25-47(57-12-6)37(27-45(35)55-10-4)17-36-26-44(54-9-3)34(24-46(36)56-11-5)15-30-20-38(48)28(18-40(30)50)13-32(42)23-43(33)53-8-2/h18-27,48-51H,7-17H2,1-6H3
InChIKeySFFOSHAZPHDOQD-UHFFFAOYSA-N
XLogP9.17
TPSA136.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.94
LogP ≤ 59.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol with MolForge

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Related Compounds

4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine
CID 139125685
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
14,19,24,26,28,30,33,34-octamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8,10,13(31),14,16(30),18,20,23,26,28,32,34-pentadecaene-4,10-diol
CID 177419561
4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione
CID 177484496
4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
CID 56647445
2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene
CID 102582729
2-ethoxy-4,5-dimethylphenol
CID 82053903
2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane
CID 102586513
CID 151326583
CID 151326583
2-ethoxy-4,5-difluorophenol
CID 131306358
triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium
CID 132502740
5-ethoxy-4-methylbenzene-1,3-diol
CID 130032613

Frequently Asked Questions

What is the IUPAC name of 9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol?
The IUPAC name of 9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol (CID 71538266) is 9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol.
What is the SMILES notation for 9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol?
The canonical SMILES for 9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol is CCOc1cc2c(OCC)cc1Cc1cc(O)c(cc1O)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(O)c(cc1O)C2.
What is the InChIKey of 9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol?
The InChIKey is SFFOSHAZPHDOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54O10/c1-7-52-42-22-33-14-29-19-41(51)31(21-39(29)49)16-35-25-47(57-12-6)37(27-45(35)55-10-4)17-36-26-44(54-9-3)34(24-46(36)56-11-5)15-30-20-38(48)28(18-40(30)50)13-32(42)23-43(33)53-8-2/h18-27,48-51H,7-17H2,1-6H3.
What are the key properties of 9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol?
9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol has a molecular weight of 778.94 g/mol, XLogP of 9.17, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol is sourced from PubChem (CID 71538266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).