[2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate

C31H41ClO11 — CID 162949380

About [2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate

[2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate (PubChem CID 162949380) has the molecular formula C31H41ClO11 and a molecular weight of 625.11 g/mol. Its IUPAC name is [2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate
• PubChem CID: 162949380
• Molecular Formula: C31H41ClO11
• Molecular Weight: 625.11 g/mol
• Exact Mass: 624.23
• IUPAC Name: [2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate
• SMILES: C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(=O)COC(=O)CC(C)C)/C=C/C(=C)[C@H](Cl)[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12
• InChI: InChI=1S/C31H41ClO11/c1-15(2)13-23(35)39-14-24(36)42-22-12-10-17(4)26(32)28-31(38,18(5)29(37)43-28)27(41-20(7)34)25-16(3)9-11-21(30(22,25)8)40-19(6)33/h10,12,15,18,21-22,25-28,38H,3-4,9,11,13-14H2,1-2,5-8H3/b12-10+/t18-,21-,22-,25+,26-,27-,28-,30+,31+/m0/s1
• InChIKey: GHIWIJGIRLTZJA-PMKZZNIRSA-N
• XLogP: 3.35
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.11
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate?

The IUPAC name of [2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate (CID 162949380) is [2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate.

What is the SMILES notation for [2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate?

The canonical SMILES for [2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate is C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(=O)COC(=O)CC(C)C)/C=C/C(=C)[C@H](Cl)[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12.

What is the InChIKey of [2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate?

The InChIKey is GHIWIJGIRLTZJA-PMKZZNIRSA-N. The full InChI is InChI=1S/C31H41ClO11/c1-15(2)13-23(35)39-14-24(36)42-22-12-10-17(4)26(32)28-31(38,18(5)29(37)43-28)27(41-20(7)34)25-16(3)9-11-21(30(22,25)8)40-19(6)33/h10,12,15,18,21-22,25-28,38H,3-4,9,11,13-14H2,1-2,5-8H3/b12-10+/t18-,21-,22-,25+,26-,27-,28-,30+,31+/m0/s1.

What are the key properties of [2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate?

[2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate has a molecular weight of 625.11 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate is sourced from PubChem (CID 162949380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).