[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate

C26H33ClO12 — CID 23426928

About [(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate

[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate (PubChem CID 23426928) has the molecular formula C26H33ClO12 and a molecular weight of 572.99 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate
• PubChem CID: 23426928
• Molecular Formula: C26H33ClO12
• Molecular Weight: 572.99 g/mol
• Exact Mass: 572.17
• IUPAC Name: [(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate
• SMILES: C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)[C@@H](O)[C@@H](OC(C)=O)[C@@H](O)[C@]3(CO3)[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/C26H33ClO12/c1-10-7-8-15(36-12(3)28)24(6)18(25(9-35-25)20(32)17(19(24)31)37-13(4)29)22(38-14(5)30)26(34)11(2)23(33)39-21(26)16(10)27/h7-8,11,15-22,31-32,34H,1,9H2,2-6H3/b8-7-/t11-,15-,16-,17+,18+,19-,20+,21-,22-,24+,25-,26-/m0/s1
• InChIKey: HTDHEUULGXFIKK-ADOZHKSQSA-N
• XLogP: -0.07
• TPSA: 178.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.99
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate?

The IUPAC name of [(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate (CID 23426928) is [(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate.

What is the SMILES notation for [(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate?

The canonical SMILES for [(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate is C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)[C@@H](O)[C@@H](OC(C)=O)[C@@H](O)[C@]3(CO3)[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,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate?

The InChIKey is HTDHEUULGXFIKK-ADOZHKSQSA-N. The full InChI is InChI=1S/C26H33ClO12/c1-10-7-8-15(36-12(3)28)24(6)18(25(9-35-25)20(32)17(19(24)31)37-13(4)29)22(38-14(5)30)26(34)11(2)23(33)39-21(26)16(10)27/h7-8,11,15-22,31-32,34H,1,9H2,2-6H3/b8-7-/t11-,15-,16-,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,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate?

[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate has a molecular weight of 572.99 g/mol, XLogP of -0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate is sourced from PubChem (CID 23426928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).