[(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate

C26H33ClO10 — CID 163010589

About [(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate

[(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate (PubChem CID 163010589) has the molecular formula C26H33ClO10 and a molecular weight of 540.99 g/mol. Its IUPAC name is [(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate
• PubChem CID: 163010589
• Molecular Formula: C26H33ClO10
• Molecular Weight: 540.99 g/mol
• Exact Mass: 540.18
• IUPAC Name: [(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate
• SMILES: C=C1/C=C\[C@@H](OC(C)=O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl
• InChI: InChI=1S/C26H33ClO10/c1-12-8-9-17(34-14(3)28)24(6)11-10-18(35-15(4)29)25(7,32)20(24)22(36-16(5)30)26(33)13(2)23(31)37-21(26)19(12)27/h8-11,13,17-22,32-33H,1H2,2-7H3/b9-8-/t13-,17+,18+,19-,20+,21-,22+,24+,25+,26-/m0/s1
• InChIKey: AGDFENFYSVKDGA-IYQIXORUSA-N
• XLogP: 1.75
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.99
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate?

The IUPAC name of [(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate (CID 163010589) is [(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate.

What is the SMILES notation for [(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate?

The canonical SMILES for [(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate is C=C1/C=C\[C@@H](OC(C)=O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl.

What is the InChIKey of [(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate?

The InChIKey is AGDFENFYSVKDGA-IYQIXORUSA-N. The full InChI is InChI=1S/C26H33ClO10/c1-12-8-9-17(34-14(3)28)24(6)11-10-18(35-15(4)29)25(7,32)20(24)22(36-16(5)30)26(33)13(2)23(31)37-21(26)19(12)27/h8-11,13,17-22,32-33H,1H2,2-7H3/b9-8-/t13-,17+,18+,19-,20+,21-,22+,24+,25+,26-/m0/s1.

What are the key properties of [(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate?

[(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate has a molecular weight of 540.99 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate is sourced from PubChem (CID 163010589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).