methyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate

C28H42O8 — CID 10649263

IUPACmethyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate
SMILESCOC(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)C/C(C)=C/C=C/[C@@H]1OC
InChIInChI=1S/C28H42O8/c1-16-11-10-12-22(33-7)26(20(5)25(30)21(6)27(31)35-9)36-28(32)23(34-8)15-17(2)14-19(4)24(29)18(3)13-16/h10-12,14-15,18-22,25-26,30H,13H2,1-9H3/b12-10+,16-11+,17-14+,23-15-/t18-,19+,20-,21-,22-,25+,26+/m0/s1
InChIKeyITSKLXWMGLTEBT-VRQQIVQTSA-N
MW506.64 g/mol
LogP3.94
Rot. Bonds6

About methyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate

methyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate (PubChem CID 10649263) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is methyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate
PubChem CID10649263
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Namemethyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate
SMILESCOC(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)C/C(C)=C/C=C/[C@@H]1OC
InChIInChI=1S/C28H42O8/c1-16-11-10-12-22(33-7)26(20(5)25(30)21(6)27(31)35-9)36-28(32)23(34-8)15-17(2)14-19(4)24(29)18(3)13-16/h10-12,14-15,18-22,25-26,30H,13H2,1-9H3/b12-10+,16-11+,17-14+,23-15-/t18-,19+,20-,21-,22-,25+,26+/m0/s1
InChIKeyITSKLXWMGLTEBT-VRQQIVQTSA-N
XLogP3.94
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate?
The IUPAC name of methyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate (CID 10649263) is methyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate.
What is the SMILES notation for methyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate?
The canonical SMILES for methyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate is COC(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)C/C(C)=C/C=C/[C@@H]1OC.
What is the InChIKey of methyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate?
The InChIKey is ITSKLXWMGLTEBT-VRQQIVQTSA-N. The full InChI is InChI=1S/C28H42O8/c1-16-11-10-12-22(33-7)26(20(5)25(30)21(6)27(31)35-9)36-28(32)23(34-8)15-17(2)14-19(4)24(29)18(3)13-16/h10-12,14-15,18-22,25-26,30H,13H2,1-9H3/b12-10+,16-11+,17-14+,23-15-/t18-,19+,20-,21-,22-,25+,26+/m0/s1.
What are the key properties of methyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate?
methyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate has a molecular weight of 506.64 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-4-[(2R,3S,4E,6E,9S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate is sourced from PubChem (CID 10649263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).