[(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate

C26H33ClO10 — CID 23425490

About [(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate

[(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate (PubChem CID 23425490) has the molecular formula C26H33ClO10 and a molecular weight of 540.99 g/mol. Its IUPAC name is [(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate
• PubChem CID: 23425490
• Molecular Formula: C26H33ClO10
• Molecular Weight: 540.99 g/mol
• Exact Mass: 540.18
• IUPAC Name: [(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate
• SMILES: C=C1/C=C\[C@@H](OC(C)=O)[C@]2(C)[C@H]([C@@H](C)[C@H](OC(C)=O)[C@@H]3O[C@@H]32)[C@@H](OC(C)=O)[C@@]2(O)C(OC(=O)[C@@H]2C)[C@H]1Cl
• InChI: InChI=1S/C26H33ClO10/c1-10-8-9-16(33-13(4)28)25(7)17(11(2)19(34-14(5)29)20-23(25)36-20)21(35-15(6)30)26(32)12(3)24(31)37-22(26)18(10)27/h8-9,11-12,16-23,32H,1H2,2-7H3/b9-8-/t11-,12+,16-,17-,18+,19+,20+,21-,22?,23+,25-,26-/m1/s1
• InChIKey: XWPLLYFGJAUELP-LICAPIGZSA-N
• XLogP: 1.85
• TPSA: 137.96 Ų
• H-Bond Donors: 1
• 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	1.85
H-Bond Donors ≤ 5	1
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate?

The IUPAC name of [(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate (CID 23425490) is [(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate.

What is the SMILES notation for [(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate?

The canonical SMILES for [(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate is C=C1/C=C\[C@@H](OC(C)=O)[C@]2(C)[C@H]([C@@H](C)[C@H](OC(C)=O)[C@@H]3O[C@@H]32)[C@@H](OC(C)=O)[C@@]2(O)C(OC(=O)[C@@H]2C)[C@H]1Cl.

What is the InChIKey of [(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate?

The InChIKey is XWPLLYFGJAUELP-LICAPIGZSA-N. The full InChI is InChI=1S/C26H33ClO10/c1-10-8-9-16(33-13(4)28)25(7)17(11(2)19(34-14(5)29)20-23(25)36-20)21(35-15(6)30)26(32)12(3)24(31)37-22(26)18(10)27/h8-9,11-12,16-23,32H,1H2,2-7H3/b9-8-/t11-,12+,16-,17-,18+,19+,20+,21-,22?,23+,25-,26-/m1/s1.

What are the key properties of [(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate?

[(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate has a molecular weight of 540.99 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate is sourced from PubChem (CID 23425490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).