[(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate

C28H24O15 — CID 51398152

IUPAC[(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(c1C(OC(C)=O)OC(C)=O)Oc1c(c(C)c(OC(C)=O)c3c1[C@H](OC(C)=O)OC3=O)OC2=O
InChIInChI=1S/C28H24O15/c1-9-8-16(36-11(3)29)18(27(38-13(5)31)39-14(6)32)23-17(9)25(34)42-22-10(2)21(37-12(4)30)19-20(24(22)41-23)28(40-15(7)33)43-26(19)35/h8,27-28H,1-7H3/t28-/m1/s1
InChIKeyWRJZHQYUZXGMTL-MUUNZHRXSA-N
MW600.49 g/mol
LogP3.34
Rot. Bonds6

About [(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate

[(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate (PubChem CID 51398152) has the molecular formula C28H24O15 and a molecular weight of 600.49 g/mol. Its IUPAC name is [(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate.

Molecular Properties

Compound Name[(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate
PubChem CID51398152
Molecular FormulaC28H24O15
Molecular Weight600.49 g/mol
Exact Mass600.11
IUPAC Name[(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(c1C(OC(C)=O)OC(C)=O)Oc1c(c(C)c(OC(C)=O)c3c1[C@H](OC(C)=O)OC3=O)OC2=O
InChIInChI=1S/C28H24O15/c1-9-8-16(36-11(3)29)18(27(38-13(5)31)39-14(6)32)23-17(9)25(34)42-22-10(2)21(37-12(4)30)19-20(24(22)41-23)28(40-15(7)33)43-26(19)35/h8,27-28H,1-7H3/t28-/m1/s1
InChIKeyWRJZHQYUZXGMTL-MUUNZHRXSA-N
XLogP3.34
TPSA193.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate with MolForge

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Related Compounds

(17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
CID 162999791
(17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione
CID 162941230
[6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate
CID 23314202
13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde
CID 118343578
[3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate
CID 69097295
[4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate
CID 162863077
3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one
CID 90322823
methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate
CID 162815946
8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one
CID 14825968
(6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate
CID 86136248
(2,3-dimethyl-5-sulfanylphenyl) acetate
CID 134356913
(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
CID 166890344

Frequently Asked Questions

What is the IUPAC name of [(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate?
The IUPAC name of [(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate (CID 51398152) is [(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate.
What is the SMILES notation for [(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate?
The canonical SMILES for [(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate is CC(=O)Oc1cc(C)c2c(c1C(OC(C)=O)OC(C)=O)Oc1c(c(C)c(OC(C)=O)c3c1[C@H](OC(C)=O)OC3=O)OC2=O.
What is the InChIKey of [(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate?
The InChIKey is WRJZHQYUZXGMTL-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H24O15/c1-9-8-16(36-11(3)29)18(27(38-13(5)31)39-14(6)32)23-17(9)25(34)42-22-10(2)21(37-12(4)30)19-20(24(22)41-23)28(40-15(7)33)43-26(19)35/h8,27-28H,1-7H3/t28-/m1/s1.
What are the key properties of [(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate?
[(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate has a molecular weight of 600.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate is sourced from PubChem (CID 51398152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).