1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone

C90H120O12 — CID 102592322

IUPAC1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone
SMILESCCCCCCOc1c2cc(C(C)=O)cc1Cc1cc(C(C)=O)cc(c1OCCCCCC)Cc1cc(C(C)=O)cc(c1OCCCCCC)Cc1cc(C(C)=O)cc(c1OCCCCCC)Cc1cc(C(C)=O)cc(c1OCCCCCC)Cc1cc(C(C)=O)cc(c1OCCCCCC)C2
InChIInChI=1S/C90H120O12/c1-13-19-25-31-37-97-85-73-43-67(61(7)91)44-74(85)56-76-46-69(63(9)93)48-78(87(76)99-39-33-27-21-15-3)58-80-50-71(65(11)95)52-82(89(80)101-41-35-29-23-17-5)60-84-54-72(66(12)96)53-83(90(84)102-42-36-30-24-18-6)59-81-51-70(64(10)94)49-79(88(81)100-40-34-28-22-16-4)57-77-47-68(62(8)92)45-75(55-73)86(77)98-38-32-26-20-14-2/h43-54H,13-42,55-60H2,1-12H3
InChIKeyIJCRQHRYGOBLFL-UHFFFAOYSA-N
MW1393.94 g/mol
LogP22.51
Rot. Bonds42

About 1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone

1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone (PubChem CID 102592322) has the molecular formula C90H120O12 and a molecular weight of 1393.94 g/mol. Its IUPAC name is 1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone.

Molecular Properties

Compound Name1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone
PubChem CID102592322
Molecular FormulaC90H120O12
Molecular Weight1393.94 g/mol
Exact Mass1392.88
IUPAC Name1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone
SMILESCCCCCCOc1c2cc(C(C)=O)cc1Cc1cc(C(C)=O)cc(c1OCCCCCC)Cc1cc(C(C)=O)cc(c1OCCCCCC)Cc1cc(C(C)=O)cc(c1OCCCCCC)Cc1cc(C(C)=O)cc(c1OCCCCCC)Cc1cc(C(C)=O)cc(c1OCCCCCC)C2
InChIInChI=1S/C90H120O12/c1-13-19-25-31-37-97-85-73-43-67(61(7)91)44-74(85)56-76-46-69(63(9)93)48-78(87(76)99-39-33-27-21-15-3)58-80-50-71(65(11)95)52-82(89(80)101-41-35-29-23-17-5)60-84-54-72(66(12)96)53-83(90(84)102-42-36-30-24-18-6)59-81-51-70(64(10)94)49-79(88(81)100-40-34-28-22-16-4)57-77-47-68(62(8)92)45-75(55-73)86(77)98-38-32-26-20-14-2/h43-54H,13-42,55-60H2,1-12H3
InChIKeyIJCRQHRYGOBLFL-UHFFFAOYSA-N
XLogP22.51
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001393.94
LogP ≤ 522.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone with MolForge

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Related Compounds

1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide
CID 15652043
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
N-(17-acetamido-11,23-diamino-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)acetamide
CID 102404823
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
[11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea
CID 101248169
25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride
CID 102254254
25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbaldehyde
CID 11498767
25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine
CID 24814575
2-[11,17,23-tris(diaminomethylideneamino)-25,26,27,28-tetrahexoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]guanidine
CID 101429584
5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101413618
tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate
CID 11499194

Frequently Asked Questions

What is the IUPAC name of 1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone?
The IUPAC name of 1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone (CID 102592322) is 1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone.
What is the SMILES notation for 1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone?
The canonical SMILES for 1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone is CCCCCCOc1c2cc(C(C)=O)cc1Cc1cc(C(C)=O)cc(c1OCCCCCC)Cc1cc(C(C)=O)cc(c1OCCCCCC)Cc1cc(C(C)=O)cc(c1OCCCCCC)Cc1cc(C(C)=O)cc(c1OCCCCCC)Cc1cc(C(C)=O)cc(c1OCCCCCC)C2.
What is the InChIKey of 1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone?
The InChIKey is IJCRQHRYGOBLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H120O12/c1-13-19-25-31-37-97-85-73-43-67(61(7)91)44-74(85)56-76-46-69(63(9)93)48-78(87(76)99-39-33-27-21-15-3)58-80-50-71(65(11)95)52-82(89(80)101-41-35-29-23-17-5)60-84-54-72(66(12)96)53-83(90(84)102-42-36-30-24-18-6)59-81-51-70(64(10)94)49-79(88(81)100-40-34-28-22-16-4)57-77-47-68(62(8)92)45-75(55-73)86(77)98-38-32-26-20-14-2/h43-54H,13-42,55-60H2,1-12H3.
What are the key properties of 1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone?
1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone has a molecular weight of 1393.94 g/mol, XLogP of 22.51, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone is sourced from PubChem (CID 102592322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).