[(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate

C44H53Cl6NO14 — CID 158935261

IUPAC[(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate
SMILESCC1=C2C(O)C(=O)[C@]3(C)C(OC(=O)OCC(Cl)(Cl)Cl)CC4OC[C@@]4(O)C3C(C)C(O)(CC1[C@H](OO)C(OCOCC(Cl)(Cl)Cl)C(NC(=O)OCc1ccccc1)c1ccccc1)C2(C)C
InChIInChI=1S/C44H53Cl6NO14/c1-23-27(33(65-58)34(63-22-59-20-43(45,46)47)31(26-14-10-7-11-15-26)51-37(54)60-18-25-12-8-6-9-13-25)17-42(57)24(2)35-40(5,36(53)32(52)30(23)39(42,3)4)28(16-29-41(35,56)19-61-29)64-38(55)62-21-44(48,49)50/h6-15,24,27-29,31-35,52,56-58H,16-22H2,1-5H3,(H,51,54)/t24?,27?,28?,29?,31?,32?,33-,34?,35?,40+,41-,42?/m0/s1
InChIKeyIDLVSMTWWXCFAB-XUGAJDHOSA-N
MW1032.62 g/mol
LogP7.96
Rot. Bonds14

About [(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate

[(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate (PubChem CID 158935261) has the molecular formula C44H53Cl6NO14 and a molecular weight of 1032.62 g/mol. Its IUPAC name is [(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name[(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate
PubChem CID158935261
Molecular FormulaC44H53Cl6NO14
Molecular Weight1032.62 g/mol
Exact Mass1029.16
IUPAC Name[(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate
SMILESCC1=C2C(O)C(=O)[C@]3(C)C(OC(=O)OCC(Cl)(Cl)Cl)CC4OC[C@@]4(O)C3C(C)C(O)(CC1[C@H](OO)C(OCOCC(Cl)(Cl)Cl)C(NC(=O)OCc1ccccc1)c1ccccc1)C2(C)C
InChIInChI=1S/C44H53Cl6NO14/c1-23-27(33(65-58)34(63-22-59-20-43(45,46)47)31(26-14-10-7-11-15-26)51-37(54)60-18-25-12-8-6-9-13-25)17-42(57)24(2)35-40(5,36(53)32(52)30(23)39(42,3)4)28(16-29-41(35,56)19-61-29)64-38(55)62-21-44(48,49)50/h6-15,24,27-29,31-35,52,56-58H,16-22H2,1-5H3,(H,51,54)/t24?,27?,28?,29?,31?,32?,33-,34?,35?,40+,41-,42?/m0/s1
InChIKeyIDLVSMTWWXCFAB-XUGAJDHOSA-N
XLogP7.96
TPSA208.77 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.62
LogP ≤ 57.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate with MolForge

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Related Compounds

actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate
CID 59971564
actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 158676781
actinium;[(10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59911508
[(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59971296
actinium;methyl N-[4-hydroperoxy-3-methyl-4-[(9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]butan-2-yl]carbamate
CID 59033450
actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59971293
actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate
CID 18710756
4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 59048613
[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate
CID 161152748
actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-phenylbutanoate
CID 20673501
actinium;(10S)-9-[dimethyl(phenyl)silyl]oxy-1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 59941468
actinium;[(2S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate
CID 59875702

Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate?
The IUPAC name of [(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate (CID 158935261) is [(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for [(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate?
The canonical SMILES for [(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate is CC1=C2C(O)C(=O)[C@]3(C)C(OC(=O)OCC(Cl)(Cl)Cl)CC4OC[C@@]4(O)C3C(C)C(O)(CC1[C@H](OO)C(OCOCC(Cl)(Cl)Cl)C(NC(=O)OCc1ccccc1)c1ccccc1)C2(C)C.
What is the InChIKey of [(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate?
The InChIKey is IDLVSMTWWXCFAB-XUGAJDHOSA-N. The full InChI is InChI=1S/C44H53Cl6NO14/c1-23-27(33(65-58)34(63-22-59-20-43(45,46)47)31(26-14-10-7-11-15-26)51-37(54)60-18-25-12-8-6-9-13-25)17-42(57)24(2)35-40(5,36(53)32(52)30(23)39(42,3)4)28(16-29-41(35,56)19-61-29)64-38(55)62-21-44(48,49)50/h6-15,24,27-29,31-35,52,56-58H,16-22H2,1-5H3,(H,51,54)/t24?,27?,28?,29?,31?,32?,33-,34?,35?,40+,41-,42?/m0/s1.
What are the key properties of [(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate?
[(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate has a molecular weight of 1032.62 g/mol, XLogP of 7.96, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,10S)-15-[(1S)-1-hydroperoxy-3-phenyl-3-(phenylmethoxycarbonylamino)-2-(2,2,2-trichloroethoxymethoxy)propyl]-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 158935261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).