(E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid

C37H56O12 — CID 139584051

IUPAC(E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid
SMILESCO/C1=C/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C)O)OC1=O
InChIInChI=1S/C37H56O12/c1-20-12-11-13-29(46-9)36(49-37(45)31(47-10)18-21(2)17-23(4)34(43)22(3)16-20)26(7)35(44)25(6)28(39)19-30(24(5)27(8)38)48-33(42)15-14-32(40)41/h11-15,17-18,22-27,29-30,34-36,38,43-44H,16,19H2,1-10H3,(H,40,41)/b13-11-,15-14+,20-12-,21-17-,31-18+/t22-,23+,24+,25+,26-,27+,29-,30+,34-,35-,36+/m0/s1
InChIKeyVJPUXUDFGGBXQF-VQDJZDMKSA-N
MW692.84 g/mol
LogP4.09
Rot. Bonds13

About (E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid

(E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 139584051) has the molecular formula C37H56O12 and a molecular weight of 692.84 g/mol. Its IUPAC name is (E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid
PubChem CID139584051
Molecular FormulaC37H56O12
Molecular Weight692.84 g/mol
Exact Mass692.38
IUPAC Name(E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid
SMILESCO/C1=C/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C)O)OC1=O
InChIInChI=1S/C37H56O12/c1-20-12-11-13-29(46-9)36(49-37(45)31(47-10)18-21(2)17-23(4)34(43)22(3)16-20)26(7)35(44)25(6)28(39)19-30(24(5)27(8)38)48-33(42)15-14-32(40)41/h11-15,17-18,22-27,29-30,34-36,38,43-44H,16,19H2,1-10H3,(H,40,41)/b13-11-,15-14+,20-12-,21-17-,31-18+/t22-,23+,24+,25+,26-,27+,29-,30+,34-,35-,36+/m0/s1
InChIKeyVJPUXUDFGGBXQF-VQDJZDMKSA-N
XLogP4.09
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid (CID 139584051) is (E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid is CO/C1=C/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C)O)OC1=O.
What is the InChIKey of (E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is VJPUXUDFGGBXQF-VQDJZDMKSA-N. The full InChI is InChI=1S/C37H56O12/c1-20-12-11-13-29(46-9)36(49-37(45)31(47-10)18-21(2)17-23(4)34(43)22(3)16-20)26(7)35(44)25(6)28(39)19-30(24(5)27(8)38)48-33(42)15-14-32(40)41/h11-15,17-18,22-27,29-30,34-36,38,43-44H,16,19H2,1-10H3,(H,40,41)/b13-11-,15-14+,20-12-,21-17-,31-18+/t22-,23+,24+,25+,26-,27+,29-,30+,34-,35-,36+/m0/s1.
What are the key properties of (E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid?
(E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 692.84 g/mol, XLogP of 4.09, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 139584051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).