[(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate

C68H79Cl7O26 — CID 162042046

IUPAC[(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate
SMILESCC(=O)OC1C(=O)[C@]2(C)C(O)CC3OC[C@@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C.CC(=O)OC1C(=O)[C@]2(C)C(OC(=O)OCC(Cl)(Cl)Cl)CC3OC[C@@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C.O=C(Cl)OCC(Cl)(Cl)Cl
InChIInChI=1S/C34H39Cl3O13.C31H38O11.C3H2Cl4O2/c1-16-20(40)13-33(44)27(49-28(42)19-10-8-7-9-11-19)25-31(6,26(41)24(47-17(2)38)23(16)30(33,4)5)21(48-29(43)46-15-34(35,36)37)12-22-32(25,14-45-22)50-18(3)39;1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5;4-2(8)9-1-3(5,6)7/h7-11,20-22,24-25,27,40,44H,12-15H2,1-6H3;7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3;1H2/t20?,21?,22?,24?,25?,27?,31-,32+,33?;19?,20?,21?,23?,24?,26?,29-,30+,31?;/m11./s1
InChIKeyYXKGGRPQPIJKNP-PFHIMVTPSA-N
MW1560.52 g/mol
LogP8.57
Rot. Bonds11

About [(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate

[(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate (PubChem CID 162042046) has the molecular formula C68H79Cl7O26 and a molecular weight of 1560.52 g/mol. Its IUPAC name is [(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate.

Molecular Properties

Compound Name[(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate
PubChem CID162042046
Molecular FormulaC68H79Cl7O26
Molecular Weight1560.52 g/mol
Exact Mass1556.27
IUPAC Name[(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate
SMILESCC(=O)OC1C(=O)[C@]2(C)C(O)CC3OC[C@@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C.CC(=O)OC1C(=O)[C@]2(C)C(OC(=O)OCC(Cl)(Cl)Cl)CC3OC[C@@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C.O=C(Cl)OCC(Cl)(Cl)Cl
InChIInChI=1S/C34H39Cl3O13.C31H38O11.C3H2Cl4O2/c1-16-20(40)13-33(44)27(49-28(42)19-10-8-7-9-11-19)25-31(6,26(41)24(47-17(2)38)23(16)30(33,4)5)21(48-29(43)46-15-34(35,36)37)12-22-32(25,14-45-22)50-18(3)39;1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5;4-2(8)9-1-3(5,6)7/h7-11,20-22,24-25,27,40,44H,12-15H2,1-6H3;7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3;1H2/t20?,21?,22?,24?,25?,27?,31-,32+,33?;19?,20?,21?,23?,24?,26?,29-,30+,31?;/m11./s1
InChIKeyYXKGGRPQPIJKNP-PFHIMVTPSA-N
XLogP8.57
TPSA373.38 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds11
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001560.52
LogP ≤ 58.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate with MolForge

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Related Compounds

[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157374712
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11886864
[(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 122695664
[4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 19000751
[(2S,3R,4S,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 143209552
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 90847509
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158976676
[(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 131700457
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157406057
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11768343
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10931120
[(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157264569

Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate?
The IUPAC name of [(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate (CID 162042046) is [(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate.
What is the SMILES notation for [(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate?
The canonical SMILES for [(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate is CC(=O)OC1C(=O)[C@]2(C)C(O)CC3OC[C@@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C.CC(=O)OC1C(=O)[C@]2(C)C(OC(=O)OCC(Cl)(Cl)Cl)CC3OC[C@@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C.O=C(Cl)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate?
The InChIKey is YXKGGRPQPIJKNP-PFHIMVTPSA-N. The full InChI is InChI=1S/C34H39Cl3O13.C31H38O11.C3H2Cl4O2/c1-16-20(40)13-33(44)27(49-28(42)19-10-8-7-9-11-19)25-31(6,26(41)24(47-17(2)38)23(16)30(33,4)5)21(48-29(43)46-15-34(35,36)37)12-22-32(25,14-45-22)50-18(3)39;1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5;4-2(8)9-1-3(5,6)7/h7-11,20-22,24-25,27,40,44H,12-15H2,1-6H3;7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3;1H2/t20?,21?,22?,24?,25?,27?,31-,32+,33?;19?,20?,21?,23?,24?,26?,29-,30+,31?;/m11./s1.
What are the key properties of [(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate?
[(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate has a molecular weight of 1560.52 g/mol, XLogP of 8.57, 11 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate is sourced from PubChem (CID 162042046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).