(21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol

C57H78O25 — CID 177434775

IUPAC(21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol
SMILESOCCC(O)C(O)CC(O)C(O)C1CCC2(O)OC3(O)CC4(O)OC5/C=C\CC6OC7CC8OC9CC%10(O)OC(O)(COCc%11ccccc%11)C(OCc%11ccccc%11)CC%10OC9(O)CCC8(O)OC7(O)CC6OC5CC4OC3CC2O1
InChIInChI=1S/C57H78O25/c58-19-15-33(59)34(60)20-35(61)49(62)38-14-16-51(64)43(75-38)23-46-56(69,81-51)29-55(68)42(76-46)21-39-37(78-55)13-7-12-36-40(73-39)25-53(66)45(74-36)24-44-52(65,80-53)18-17-50(63)48(77-44)26-54(67)47(79-50)22-41(72-28-32-10-5-2-6-11-32)57(70,82-54)30-71-27-31-8-3-1-4-9-31/h1-11,13,33-49,58-70H,12,14-30H2/b13-7-
InChIKeyXVRYVSXLBJKPJU-QPEQYQDCSA-N
MW1163.23 g/mol
LogP-1.52
Rot. Bonds14

About (21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol

(21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol (PubChem CID 177434775) has the molecular formula C57H78O25 and a molecular weight of 1163.23 g/mol. Its IUPAC name is (21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol.

Molecular Properties

Compound Name(21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol
PubChem CID177434775
Molecular FormulaC57H78O25
Molecular Weight1163.23 g/mol
Exact Mass1162.48
IUPAC Name(21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol
SMILESOCCC(O)C(O)CC(O)C(O)C1CCC2(O)OC3(O)CC4(O)OC5/C=C\CC6OC7CC8OC9CC%10(O)OC(O)(COCc%11ccccc%11)C(OCc%11ccccc%11)CC%10OC9(O)CCC8(O)OC7(O)CC6OC5CC4OC3CC2O1
InChIInChI=1S/C57H78O25/c58-19-15-33(59)34(60)20-35(61)49(62)38-14-16-51(64)43(75-38)23-46-56(69,81-51)29-55(68)42(76-46)21-39-37(78-55)13-7-12-36-40(73-39)25-53(66)45(74-36)24-44-52(65,80-53)18-17-50(63)48(77-44)26-54(67)47(79-50)22-41(72-28-32-10-5-2-6-11-32)57(70,82-54)30-71-27-31-8-3-1-4-9-31/h1-11,13,33-49,58-70H,12,14-30H2/b13-7-
InChIKeyXVRYVSXLBJKPJU-QPEQYQDCSA-N
XLogP-1.52
TPSA373.75 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.23
LogP ≤ 5-1.52
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol
CID 71538807
(1S,2R,4R,5S)-1-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,35R,37S,39R,42S,44R)-35-hydroxy-14,16,18,32,34,34,39,42,44-nonamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-11-yl]-4,5-dimethyloct-7-ene-1,2-diol
CID 59749838
(3S,4R,5R)-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-ol
CID 102322596
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
(1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene
CID 101462361
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
(1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one
CID 10896475
[(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol
CID 135033374
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol
CID 11111599
[(1S,2S)-2-methyl-4,4-bis(phenylmethoxymethyl)cyclopentyl]methanol
CID 15473516

Frequently Asked Questions

What is the IUPAC name of (21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol?
The IUPAC name of (21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol (CID 177434775) is (21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol.
What is the SMILES notation for (21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol?
The canonical SMILES for (21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol is OCCC(O)C(O)CC(O)C(O)C1CCC2(O)OC3(O)CC4(O)OC5/C=C\CC6OC7CC8OC9CC%10(O)OC(O)(COCc%11ccccc%11)C(OCc%11ccccc%11)CC%10OC9(O)CCC8(O)OC7(O)CC6OC5CC4OC3CC2O1.
What is the InChIKey of (21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol?
The InChIKey is XVRYVSXLBJKPJU-QPEQYQDCSA-N. The full InChI is InChI=1S/C57H78O25/c58-19-15-33(59)34(60)20-35(61)49(62)38-14-16-51(64)43(75-38)23-46-56(69,81-51)29-55(68)42(76-46)21-39-37(78-55)13-7-12-36-40(73-39)25-53(66)45(74-36)24-44-52(65,80-53)18-17-50(63)48(77-44)26-54(67)47(79-50)22-41(72-28-32-10-5-2-6-11-32)57(70,82-54)30-71-27-31-8-3-1-4-9-31/h1-11,13,33-49,58-70H,12,14-30H2/b13-7-.
What are the key properties of (21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol?
(21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol has a molecular weight of 1163.23 g/mol, XLogP of -1.52, 14 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (21Z)-11-(1,2,4,5,7-pentahydroxyheptyl)-35-phenylmethoxy-34-(phenylmethoxymethyl)-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-ene-14,16,18,32,34,39,42,44-octol is sourced from PubChem (CID 177434775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).