1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one

C50H56O10 — CID 11007337

IUPAC1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one
SMILESC#CC(=O)c1cc2c(OCCOCC)c(c1)Cc1cccc(c1OCCOCC)Cc1cc(C(=O)C#C)cc(c1OCCOCC)Cc1cccc(c1OCCOCC)C2
InChIInChI=1S/C50H56O10/c1-7-45(51)39-31-41-27-35-15-13-17-37(47(35)57-23-19-53-9-3)29-43-33-40(46(52)8-2)34-44(50(43)60-26-22-56-12-6)30-38-18-14-16-36(48(38)58-24-20-54-10-4)28-42(32-39)49(41)59-25-21-55-11-5/h1-2,13-18,31-34H,9-12,19-30H2,3-6H3
InChIKeyGMRFBZUVCDHJHH-UHFFFAOYSA-N
MW816.99 g/mol
LogP7.66
Rot. Bonds22

About 1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one

1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one (PubChem CID 11007337) has the molecular formula C50H56O10 and a molecular weight of 816.99 g/mol. Its IUPAC name is 1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one
PubChem CID11007337
Molecular FormulaC50H56O10
Molecular Weight816.99 g/mol
Exact Mass816.39
IUPAC Name1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one
SMILESC#CC(=O)c1cc2c(OCCOCC)c(c1)Cc1cccc(c1OCCOCC)Cc1cc(C(=O)C#C)cc(c1OCCOCC)Cc1cccc(c1OCCOCC)C2
InChIInChI=1S/C50H56O10/c1-7-45(51)39-31-41-27-35-15-13-17-37(47(35)57-23-19-53-9-3)29-43-33-40(46(52)8-2)34-44(50(43)60-26-22-56-12-6)30-38-18-14-16-36(48(38)58-24-20-54-10-4)28-42(32-39)49(41)59-25-21-55-11-5/h1-2,13-18,31-34H,9-12,19-30H2,3-6H3
InChIKeyGMRFBZUVCDHJHH-UHFFFAOYSA-N
XLogP7.66
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.99
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one with MolForge

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Related Compounds

25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 10484972
bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)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-dodecaene-5,17-dicarboxylate
CID 102297512
28,38,46,48-tetrakis(2-ethoxyethoxy)-9,19,58,60-tetrapropoxy-4,24-diazaundecacyclo[25.11.7.78,20.13,37.16,10.112,16.118,22.125,29.131,35.140,44.152,56]hexaconta-1,3(47),4,6(59),7,9,12(58),13,15,18,20,22(50),23,25(49),26,28,31,33,35(48),37,40(46),41,43,52,54,56(60)-hexacosaene
CID 10630290
4-[25,26,27,28-tetrakis(2-ethoxyethoxy)-11,17,23-tripyridin-4-yl-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]pyridine
CID 10534052
9-(dimethylamino)-18,28,36,38-tetrakis(2-ethoxyethoxy)-5,13-dioxa-40-azaheptacyclo[15.11.7.13,27.17,11.115,19.121,25.130,34]tetraconta-1,3(37),7(40),8,10,15(39),16,18,21,23,25(38),27,30(36),31,33-pentadecaene-6,12-dione
CID 10724559
5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-25,26,27-triol
CID 102046932
(2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-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]propanamide
CID 122404341
25,27-bis(2-ethoxyethoxy)-26,28-dihydroxypentacyclo[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-tetrasulfonic acid
CID 11804038
(25,26,27,28-tetrapropoxy-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)methanol
CID 101010259
[25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-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]methanol
CID 101214046
dipotassium;methoxy-[25,26,27,28-tetrakis(2-methoxyethoxy)-17-[methoxy(oxido)phosphoryl]-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]phosphinate
CID 11388954
26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 15796496

Frequently Asked Questions

What is the IUPAC name of 1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one?
The IUPAC name of 1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one (CID 11007337) is 1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one.
What is the SMILES notation for 1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one?
The canonical SMILES for 1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one is C#CC(=O)c1cc2c(OCCOCC)c(c1)Cc1cccc(c1OCCOCC)Cc1cc(C(=O)C#C)cc(c1OCCOCC)Cc1cccc(c1OCCOCC)C2.
What is the InChIKey of 1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one?
The InChIKey is GMRFBZUVCDHJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56O10/c1-7-45(51)39-31-41-27-35-15-13-17-37(47(35)57-23-19-53-9-3)29-43-33-40(46(52)8-2)34-44(50(43)60-26-22-56-12-6)30-38-18-14-16-36(48(38)58-24-20-54-10-4)28-42(32-39)49(41)59-25-21-55-11-5/h1-2,13-18,31-34H,9-12,19-30H2,3-6H3.
What are the key properties of 1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one?
1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one has a molecular weight of 816.99 g/mol, XLogP of 7.66, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-17-prop-2-ynoyl-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]prop-2-yn-1-one is sourced from PubChem (CID 11007337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).