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

C26H32Cl2O10 — CID 24775061

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

[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate (PubChem CID 24775061) has the molecular formula C26H32Cl2O10 and a molecular weight of 575.44 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate
• PubChem CID: 24775061
• Molecular Formula: C26H32Cl2O10
• Molecular Weight: 575.44 g/mol
• Exact Mass: 574.14
• IUPAC Name: [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-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@](O)(CCl)[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/C26H32Cl2O10/c1-12-7-8-17(35-14(3)29)24(6)10-9-18(36-15(4)30)25(33,11-27)20(24)22(37-16(5)31)26(34)13(2)23(32)38-21(26)19(12)28/h7-10,13,17-22,33-34H,1,11H2,2-6H3/b8-7-/t13-,17-,18+,19-,20+,21-,22-,24+,25+,26-/m0/s1
• InChIKey: WSDLCKVVFNSOJV-YJTWBHMGSA-N
• XLogP: 1.97
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.44
LogP ≤ 5	1.97
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,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate?

The IUPAC name of [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate (CID 24775061) is [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-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,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate?

The canonical SMILES for [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-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@](O)(CCl)[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,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate?

The InChIKey is WSDLCKVVFNSOJV-YJTWBHMGSA-N. The full InChI is InChI=1S/C26H32Cl2O10/c1-12-7-8-17(35-14(3)29)24(6)10-9-18(36-15(4)30)25(33,11-27)20(24)22(37-16(5)31)26(34)13(2)23(32)38-21(26)19(12)28/h7-10,13,17-22,33-34H,1,11H2,2-6H3/b8-7-/t13-,17-,18+,19-,20+,21-,22-,24+,25+,26-/m0/s1.

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

[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate has a molecular weight of 575.44 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate is sourced from PubChem (CID 24775061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).