[(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

C35H38Cl6O14 — CID 123388004

About [(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

[(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (PubChem CID 123388004) has the molecular formula C35H38Cl6O14 and a molecular weight of 895.39 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
• PubChem CID: 123388004
• Molecular Formula: C35H38Cl6O14
• Molecular Weight: 895.39 g/mol
• Exact Mass: 892.04
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@]1(C)C(=O)/C(OC(=O)OCC(Cl)(Cl)Cl)=C3/C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
• InChI: InChI=1S/C35H38Cl6O14/c1-16-19(43)12-33(48)26(54-27(45)18-9-7-6-8-10-18)24-31(5,25(44)23(22(16)30(33,3)4)53-29(47)51-15-35(39,40)41)20(52-28(46)50-14-34(36,37)38)11-21-32(24,13-49-21)55-17(2)42/h6-10,16,19-21,24,26,43,48H,11-15H2,1-5H3/b23-22+/t16?,19-,20-,21+,24?,26?,31+,32-,33+/m0/s1
• InChIKey: KOEMGJIRIRWTLY-KTRZPDLSSA-N
• XLogP: 6.35
• TPSA: 190.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.39
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (CID 123388004) is [(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@]1(C)C(=O)/C(OC(=O)OCC(Cl)(Cl)Cl)=C3/C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The InChIKey is KOEMGJIRIRWTLY-KTRZPDLSSA-N. The full InChI is InChI=1S/C35H38Cl6O14/c1-16-19(43)12-33(48)26(54-27(45)18-9-7-6-8-10-18)24-31(5,25(44)23(22(16)30(33,3)4)53-29(47)51-15-35(39,40)41)20(52-28(46)50-14-34(36,37)38)11-21-32(24,13-49-21)55-17(2)42/h6-10,16,19-21,24,26,43,48H,11-15H2,1-5H3/b23-22+/t16?,19-,20-,21+,24?,26?,31+,32-,33+/m0/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

[(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate has a molecular weight of 895.39 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is sourced from PubChem (CID 123388004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).