[(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate

C26H36O10 — CID 44558971

IUPAC[(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
SMILESC=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@]3(O)[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C26H36O10/c1-12-8-9-19(33-15(4)27)25(7)20(34-16(5)28)11-18(30)13(2)10-21-26(32,14(3)24(31)36-21)23(22(12)25)35-17(6)29/h10,14,18-23,30,32H,1,8-9,11H2,2-7H3/b13-10-/t14-,18+,19-,20-,21-,22+,23-,25+,26+/m0/s1
InChIKeyQISZCQONBPIRLQ-WHHQYBMRSA-N
MW508.56 g/mol
LogP1.76
Rot. Bonds3

About [(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate

[(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate (PubChem CID 44558971) has the molecular formula C26H36O10 and a molecular weight of 508.56 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
PubChem CID44558971
Molecular FormulaC26H36O10
Molecular Weight508.56 g/mol
Exact Mass508.23
IUPAC Name[(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
SMILESC=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@]3(O)[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C26H36O10/c1-12-8-9-19(33-15(4)27)25(7)20(34-16(5)28)11-18(30)13(2)10-21-26(32,14(3)24(31)36-21)23(22(12)25)35-17(6)29/h10,14,18-23,30,32H,1,8-9,11H2,2-7H3/b13-10-/t14-,18+,19-,20-,21-,22+,23-,25+,26+/m0/s1
InChIKeyQISZCQONBPIRLQ-WHHQYBMRSA-N
XLogP1.76
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
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,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?
The IUPAC name of [(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate (CID 44558971) is [(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate is C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@]3(O)[C@@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?
The InChIKey is QISZCQONBPIRLQ-WHHQYBMRSA-N. The full InChI is InChI=1S/C26H36O10/c1-12-8-9-19(33-15(4)27)25(7)20(34-16(5)28)11-18(30)13(2)10-21-26(32,14(3)24(31)36-21)23(22(12)25)35-17(6)29/h10,14,18-23,30,32H,1,8-9,11H2,2-7H3/b13-10-/t14-,18+,19-,20-,21-,22+,23-,25+,26+/m0/s1.
What are the key properties of [(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?
[(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate has a molecular weight of 508.56 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate is sourced from PubChem (CID 44558971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).