ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate

C38H36O10 — CID 12068548

IUPACethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate
SMILESCCOC(=O)COc1c2cccc1Cc1cc(C=O)cc(c1O)Cc1cccc(c1OCC(=O)OCC)Cc1cc(C=O)cc(c1O)C2
InChIInChI=1S/C38H36O10/c1-3-45-33(41)21-47-37-25-7-5-8-26(37)16-30-12-24(20-40)14-32(36(30)44)18-28-10-6-9-27(38(28)48-22-34(42)46-4-2)17-31-13-23(19-39)11-29(15-25)35(31)43/h5-14,19-20,43-44H,3-4,15-18,21-22H2,1-2H3
InChIKeyJLMQIGYZEXLWGT-UHFFFAOYSA-N
MW652.70 g/mol
LogP5.28
Rot. Bonds10

About ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate

ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate (PubChem CID 12068548) has the molecular formula C38H36O10 and a molecular weight of 652.70 g/mol. Its IUPAC name is ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate
PubChem CID12068548
Molecular FormulaC38H36O10
Molecular Weight652.70 g/mol
Exact Mass652.23
IUPAC Nameethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate
SMILESCCOC(=O)COc1c2cccc1Cc1cc(C=O)cc(c1O)Cc1cccc(c1OCC(=O)OCC)Cc1cc(C=O)cc(c1O)C2
InChIInChI=1S/C38H36O10/c1-3-45-33(41)21-47-37-25-7-5-8-26(37)16-30-12-24(20-40)14-32(36(30)44)18-28-10-6-9-27(38(28)48-22-34(42)46-4-2)17-31-13-23(19-39)11-29(15-25)35(31)43/h5-14,19-20,43-44H,3-4,15-18,21-22H2,1-2H3
InChIKeyJLMQIGYZEXLWGT-UHFFFAOYSA-N
XLogP5.28
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate with MolForge

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Related Compounds

ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate
CID 5252540
ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-25-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]oxy]acetate
CID 10887342
ethyl 2-[[17-(2-ethoxy-2-oxoethoxy)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate
CID 15447633
ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-25-pentacyclo[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-dodecaenyl]oxy]acetate
CID 101128417
ethyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(2-ethoxy-2-oxoethoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate
CID 15330424
25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde
CID 10396043
ethyl 2-(2-formyl-6-methylphenoxy)acetate
CID 57137176
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate
CID 86184091
26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde
CID 11375915
23-tert-butyl-26,28-dihydroxy-25,27-dipropoxypentacyclo[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-tricarbaldehyde
CID 102573865
2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate
CID 158433715
2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid
CID 100979111

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate?
The IUPAC name of ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate (CID 12068548) is ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate?
The canonical SMILES for ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate is CCOC(=O)COc1c2cccc1Cc1cc(C=O)cc(c1O)Cc1cccc(c1OCC(=O)OCC)Cc1cc(C=O)cc(c1O)C2.
What is the InChIKey of ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate?
The InChIKey is JLMQIGYZEXLWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36O10/c1-3-45-33(41)21-47-37-25-7-5-8-26(37)16-30-12-24(20-40)14-32(36(30)44)18-28-10-6-9-27(38(28)48-22-34(42)46-4-2)17-31-13-23(19-39)11-29(15-25)35(31)43/h5-14,19-20,43-44H,3-4,15-18,21-22H2,1-2H3.
What are the key properties of ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate?
ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate has a molecular weight of 652.70 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-5,17-diformyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate is sourced from PubChem (CID 12068548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).