[(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate

C28H37ClO13 — CID 5470286

About [(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate

[(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate (PubChem CID 5470286) has the molecular formula C28H37ClO13 and a molecular weight of 617.04 g/mol. Its IUPAC name is [(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate
• PubChem CID: 5470286
• Molecular Formula: C28H37ClO13
• Molecular Weight: 617.04 g/mol
• Exact Mass: 616.19
• IUPAC Name: [(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(/CCl)[C@H]4O[C@H]4[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C
• InChI: InChI=1S/C28H37ClO13/c1-11-25(34)41-19-8-16(10-29)20-21(42-20)23(39-14(4)32)26(6)17(37-12(2)30)9-18(38-13(3)31)27(7,35)22(26)24(28(11,19)36)40-15(5)33/h8,11,17-24,35-36H,9-10H2,1-7H3/b16-8-/t11-,17-,18+,19-,20+,21+,22+,23+,24+,26-,27+,28-/m0/s1
• InChIKey: MGVVOEHITFHXLV-NSGKAAPTSA-N
• XLogP: 0.73
• TPSA: 184.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.04
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate?

The IUPAC name of [(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate (CID 5470286) is [(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate.

What is the SMILES notation for [(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate?

The canonical SMILES for [(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate is CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(/CCl)[C@H]4O[C@H]4[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C.

What is the InChIKey of [(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate?

The InChIKey is MGVVOEHITFHXLV-NSGKAAPTSA-N. The full InChI is InChI=1S/C28H37ClO13/c1-11-25(34)41-19-8-16(10-29)20-21(42-20)23(39-14(4)32)26(6)17(37-12(2)30)9-18(38-13(3)31)27(7,35)22(26)24(28(11,19)36)40-15(5)33/h8,11,17-24,35-36H,9-10H2,1-7H3/b16-8-/t11-,17-,18+,19-,20+,21+,22+,23+,24+,26-,27+,28-/m0/s1.

What are the key properties of [(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate?

[(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate has a molecular weight of 617.04 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate is sourced from PubChem (CID 5470286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).