(2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one

C53H68O14 — CID 159185060

IUPAC(2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILESCC1/C=C\[C@@H](C)C(C)OC(=O)c2c(O)cc(O)cc2/C=C/CC(O)C1O.COCOc1cc(OCc2ccc(OC)cc2)cc2c1C(=O)OC(C)[C@H](C)/C=C\C(C)C1OC(C)(C)OC1C/C=C/2
InChIInChI=1S/C33H42O8.C20H26O6/c1-21-11-12-22(2)31-28(40-33(4,5)41-31)10-8-9-25-17-27(37-19-24-13-15-26(36-7)16-14-24)18-29(38-20-35-6)30(25)32(34)39-23(21)3;1-11-7-8-12(2)19(24)16(22)6-4-5-14-9-15(21)10-17(23)18(14)20(25)26-13(11)3/h8-9,11-18,21-23,28,31H,10,19-20H2,1-7H3;4-5,7-13,16,19,21-24H,6H2,1-3H3/b9-8+,12-11-;5-4+,8-7-/t21-,22?,23?,28?,31?;11-,12?,13?,16?,19?/m11/s1
InChIKeyKNJNPOAJIBFBAZ-NJVYHLQZSA-N
MW929.11 g/mol
LogP9.18
Rot. Bonds7

About (2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one

(2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one (PubChem CID 159185060) has the molecular formula C53H68O14 and a molecular weight of 929.11 g/mol. Its IUPAC name is (2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one.

Molecular Properties

Compound Name(2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
PubChem CID159185060
Molecular FormulaC53H68O14
Molecular Weight929.11 g/mol
Exact Mass928.46
IUPAC Name(2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILESCC1/C=C\[C@@H](C)C(C)OC(=O)c2c(O)cc(O)cc2/C=C/CC(O)C1O.COCOc1cc(OCc2ccc(OC)cc2)cc2c1C(=O)OC(C)[C@H](C)/C=C\C(C)C1OC(C)(C)OC1C/C=C/2
InChIInChI=1S/C33H42O8.C20H26O6/c1-21-11-12-22(2)31-28(40-33(4,5)41-31)10-8-9-25-17-27(37-19-24-13-15-26(36-7)16-14-24)18-29(38-20-35-6)30(25)32(34)39-23(21)3;1-11-7-8-12(2)19(24)16(22)6-4-5-14-9-15(21)10-17(23)18(14)20(25)26-13(11)3/h8-9,11-18,21-23,28,31H,10,19-20H2,1-7H3;4-5,7-13,16,19,21-24H,6H2,1-3H3/b9-8+,12-11-;5-4+,8-7-/t21-,22?,23?,28?,31?;11-,12?,13?,16?,19?/m11/s1
InChIKeyKNJNPOAJIBFBAZ-NJVYHLQZSA-N
XLogP9.18
TPSA188.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.11
LogP ≤ 59.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one with MolForge

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Related Compounds

(5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 173470810
(2E,11Z,13R)-10-hydroxy-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;methane;(2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione
CID 159794507
(2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 59467074
(2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 159772976
[(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
CID 90833514
(5S,9R,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-phenyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 90925793
(5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 91024332
CID 58750274
CID 58750274
CID 59466978
CID 59466978
CID 173470844
CID 173470844
[(5S,9S,11Z,13R,14S)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-20-(2-trimethylsilylethoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
CID 173472233
[(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
CID 173470988

Frequently Asked Questions

What is the IUPAC name of (2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The IUPAC name of (2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one (CID 159185060) is (2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one.
What is the SMILES notation for (2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The canonical SMILES for (2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one is CC1/C=C\[C@@H](C)C(C)OC(=O)c2c(O)cc(O)cc2/C=C/CC(O)C1O.COCOc1cc(OCc2ccc(OC)cc2)cc2c1C(=O)OC(C)[C@H](C)/C=C\C(C)C1OC(C)(C)OC1C/C=C/2.
What is the InChIKey of (2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The InChIKey is KNJNPOAJIBFBAZ-NJVYHLQZSA-N. The full InChI is InChI=1S/C33H42O8.C20H26O6/c1-21-11-12-22(2)31-28(40-33(4,5)41-31)10-8-9-25-17-27(37-19-24-13-15-26(36-7)16-14-24)18-29(38-20-35-6)30(25)32(34)39-23(21)3;1-11-7-8-12(2)19(24)16(22)6-4-5-14-9-15(21)10-17(23)18(14)20(25)26-13(11)3/h8-9,11-18,21-23,28,31H,10,19-20H2,1-7H3;4-5,7-13,16,19,21-24H,6H2,1-3H3/b9-8+,12-11-;5-4+,8-7-/t21-,22?,23?,28?,31?;11-,12?,13?,16?,19?/m11/s1.
What are the key properties of (2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
(2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one has a molecular weight of 929.11 g/mol, XLogP of 9.18, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one is sourced from PubChem (CID 159185060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).