[(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate

C26H36O10 — CID 23228927

IUPAC[(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate
SMILESCC(=O)OC/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC1
InChIInChI=1S/C26H36O10/c1-13-7-9-19(34-16(4)28)25(6)20(35-17(5)29)10-8-18(12-33-15(3)27)11-21-26(32,23(30)22(13)25)14(2)24(31)36-21/h7,11,14,19-23,30,32H,8-10,12H2,1-6H3/b18-11+/t14-,19-,20-,21-,22+,23+,25+,26-/m0/s1
InChIKeyNBOFCORDFBBJHP-LPZJBTQWSA-N
MW508.56 g/mol
LogP1.76
Rot. Bonds4

About [(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate

[(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate (PubChem CID 23228927) has the molecular formula C26H36O10 and a molecular weight of 508.56 g/mol. Its IUPAC name is [(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate
PubChem CID23228927
Molecular FormulaC26H36O10
Molecular Weight508.56 g/mol
Exact Mass508.23
IUPAC Name[(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate
SMILESCC(=O)OC/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC1
InChIInChI=1S/C26H36O10/c1-13-7-9-19(34-16(4)28)25(6)20(35-17(5)29)10-8-18(12-33-15(3)27)11-21-26(32,23(30)22(13)25)14(2)24(31)36-21/h7,11,14,19-23,30,32H,8-10,12H2,1-6H3/b18-11+/t14-,19-,20-,21-,22+,23+,25+,26-/m0/s1
InChIKeyNBOFCORDFBBJHP-LPZJBTQWSA-N
XLogP1.76
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate?
The IUPAC name of [(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate (CID 23228927) is [(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate?
The canonical SMILES for [(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate is CC(=O)OC/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC1.
What is the InChIKey of [(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate?
The InChIKey is NBOFCORDFBBJHP-LPZJBTQWSA-N. The full InChI is InChI=1S/C26H36O10/c1-13-7-9-19(34-16(4)28)25(6)20(35-17(5)29)10-8-18(12-33-15(3)27)11-21-26(32,23(30)22(13)25)14(2)24(31)36-21/h7,11,14,19-23,30,32H,8-10,12H2,1-6H3/b18-11+/t14-,19-,20-,21-,22+,23+,25+,26-/m0/s1.
What are the key properties of [(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate?
[(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate has a molecular weight of 508.56 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate is sourced from PubChem (CID 23228927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).