[(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate

C37H58O10 — CID 10675878

IUPAC[(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate
SMILESCO/C1=C\C(C)=C\[C@@H](C)C(=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@@]2(O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIInChI=1S/C37H58O10/c1-20(2)34-25(7)31(45-28(10)38)19-37(42,47-34)27(9)33(40)26(8)35-29(43-11)15-13-14-21(3)16-23(5)32(39)24(6)17-22(4)18-30(44-12)36(41)46-35/h13-15,17-18,20,23-27,29,31,33-35,40,42H,16,19H2,1-12H3/b15-13+,21-14+,22-17+,30-18-/t23-,24+,25-,26-,27-,29-,31+,33+,34+,35+,37+/m0/s1
InChIKeyADXXYRBULVNYRN-HEOLUKQUSA-N
MW662.86 g/mol
LogP5.47
Rot. Bonds8

About [(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate

[(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate (PubChem CID 10675878) has the molecular formula C37H58O10 and a molecular weight of 662.86 g/mol. Its IUPAC name is [(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate
PubChem CID10675878
Molecular FormulaC37H58O10
Molecular Weight662.86 g/mol
Exact Mass662.40
IUPAC Name[(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate
SMILESCO/C1=C\C(C)=C\[C@@H](C)C(=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@@]2(O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIInChI=1S/C37H58O10/c1-20(2)34-25(7)31(45-28(10)38)19-37(42,47-34)27(9)33(40)26(8)35-29(43-11)15-13-14-21(3)16-23(5)32(39)24(6)17-22(4)18-30(44-12)36(41)46-35/h13-15,17-18,20,23-27,29,31,33-35,40,42H,16,19H2,1-12H3/b15-13+,21-14+,22-17+,30-18-/t23-,24+,25-,26-,27-,29-,31+,33+,34+,35+,37+/m0/s1
InChIKeyADXXYRBULVNYRN-HEOLUKQUSA-N
XLogP5.47
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate?
The IUPAC name of [(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate (CID 10675878) is [(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate.
What is the SMILES notation for [(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate?
The canonical SMILES for [(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate is CO/C1=C\C(C)=C\[C@@H](C)C(=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@@]2(O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O.
What is the InChIKey of [(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate?
The InChIKey is ADXXYRBULVNYRN-HEOLUKQUSA-N. The full InChI is InChI=1S/C37H58O10/c1-20(2)34-25(7)31(45-28(10)38)19-37(42,47-34)27(9)33(40)26(8)35-29(43-11)15-13-14-21(3)16-23(5)32(39)24(6)17-22(4)18-30(44-12)36(41)46-35/h13-15,17-18,20,23-27,29,31,33-35,40,42H,16,19H2,1-12H3/b15-13+,21-14+,22-17+,30-18-/t23-,24+,25-,26-,27-,29-,31+,33+,34+,35+,37+/m0/s1.
What are the key properties of [(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate?
[(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate has a molecular weight of 662.86 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S,6R)-2-[(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-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-propan-2-yloxan-4-yl] acetate is sourced from PubChem (CID 10675878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).