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

C31H41ClO12 — CID 23426242

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

[(1S,2S,3R,4R,7R,8S,10Z,12R,13R,14S,16R,17R)-2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-16-yl] 3-methylbutanoate (PubChem CID 23426242) has the molecular formula C31H41ClO12 and a molecular weight of 641.11 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7R,8S,10Z,12R,13R,14S,16R,17R)-2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-16-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4R,7R,8S,10Z,12R,13R,14S,16R,17R)-2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-16-yl] 3-methylbutanoate
• PubChem CID: 23426242
• Molecular Formula: C31H41ClO12
• Molecular Weight: 641.11 g/mol
• Exact Mass: 640.23
• IUPAC Name: [(1S,2S,3R,4R,7R,8S,10Z,12R,13R,14S,16R,17R)-2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-16-yl] 3-methylbutanoate
• SMILES: C=C1/C=C\[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)CC(C)C)[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/C31H41ClO12/c1-14(2)11-23(36)43-22-12-21(41-18(6)34)29(8)20(40-17(5)33)10-9-15(3)24(32)26-31(38,16(4)28(37)44-26)27(42-19(7)35)25(29)30(22)13-39-30/h9-10,14,16,20-22,24-27,38H,3,11-13H2,1-2,4-8H3/b10-9-/t16-,20+,21-,22+,24-,25+,26-,27-,29-,30+,31-/m0/s1
• InChIKey: WFEBCPFMBDVKOY-UOUDMJDBSA-N
• XLogP: 2.56
• TPSA: 164.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.11
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
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,12R,13R,14S,16R,17R)-2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-16-yl] 3-methylbutanoate?

The IUPAC name of [(1S,2S,3R,4R,7R,8S,10Z,12R,13R,14S,16R,17R)-2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-16-yl] 3-methylbutanoate (CID 23426242) is [(1S,2S,3R,4R,7R,8S,10Z,12R,13R,14S,16R,17R)-2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-16-yl] 3-methylbutanoate.

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

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

The InChIKey is WFEBCPFMBDVKOY-UOUDMJDBSA-N. The full InChI is InChI=1S/C31H41ClO12/c1-14(2)11-23(36)43-22-12-21(41-18(6)34)29(8)20(40-17(5)33)10-9-15(3)24(32)26-31(38,16(4)28(37)44-26)27(42-19(7)35)25(29)30(22)13-39-30/h9-10,14,16,20-22,24-27,38H,3,11-13H2,1-2,4-8H3/b10-9-/t16-,20+,21-,22+,24-,25+,26-,27-,29-,30+,31-/m0/s1.

What are the key properties of [(1S,2S,3R,4R,7R,8S,10Z,12R,13R,14S,16R,17R)-2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-16-yl] 3-methylbutanoate?

[(1S,2S,3R,4R,7R,8S,10Z,12R,13R,14S,16R,17R)-2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-16-yl] 3-methylbutanoate has a molecular weight of 641.11 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R,7R,8S,10Z,12R,13R,14S,16R,17R)-2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-16-yl] 3-methylbutanoate is sourced from PubChem (CID 23426242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).