[(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C34H47O14P — CID 161437066

IUPAC[(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC1=C2C(O)C(=O)[C@]3(C)C(OCOP(=O)(O)O)CC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)[C@H](C)C(C)C)C2(C)C
InChIInChI=1S/C34H47O14P/c1-17(2)18(3)29(37)47-21-14-34(40)28(48-30(38)20-11-9-8-10-12-20)26-32(7,27(36)25(35)24(19(21)4)31(34,5)6)22(45-16-46-49(41,42)43)13-23-33(26,39)15-44-23/h8-12,17-18,21-23,25-26,28,35,39-40H,13-16H2,1-7H3,(H2,41,42,43)/t18-,21?,22?,23?,25?,26?,28?,32-,33+,34?/m1/s1
InChIKeyXFSDQGVPKJEQJM-XXKBNHNESA-N
MW710.71 g/mol
LogP2.45
Rot. Bonds9

About [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 161437066) has the molecular formula C34H47O14P and a molecular weight of 710.71 g/mol. Its IUPAC name is [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID161437066
Molecular FormulaC34H47O14P
Molecular Weight710.71 g/mol
Exact Mass710.27
IUPAC Name[(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC1=C2C(O)C(=O)[C@]3(C)C(OCOP(=O)(O)O)CC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)[C@H](C)C(C)C)C2(C)C
InChIInChI=1S/C34H47O14P/c1-17(2)18(3)29(37)47-21-14-34(40)28(48-30(38)20-11-9-8-10-12-20)26-32(7,27(36)25(35)24(19(21)4)31(34,5)6)22(45-16-46-49(41,42)43)13-23-33(26,39)15-44-23/h8-12,17-18,21-23,25-26,28,35,39-40H,13-16H2,1-7H3,(H2,41,42,43)/t18-,21?,22?,23?,25?,26?,28?,32-,33+,34?/m1/s1
InChIKeyXFSDQGVPKJEQJM-XXKBNHNESA-N
XLogP2.45
TPSA215.58 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.71
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 161437070
[(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157247690
actinium;[(10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59911644
[(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59911542
[(10S)-15-(3-benzamido-2-butanoyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59911576
[(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59911540
[(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59911563
actinium;[(9S,10R)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59891032
[(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59911612
CID 59911588
CID 59911588
[(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158305559
actinium;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59962598

Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 161437066) is [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC1=C2C(O)C(=O)[C@]3(C)C(OCOP(=O)(O)O)CC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)[C@H](C)C(C)C)C2(C)C.
What is the InChIKey of [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is XFSDQGVPKJEQJM-XXKBNHNESA-N. The full InChI is InChI=1S/C34H47O14P/c1-17(2)18(3)29(37)47-21-14-34(40)28(48-30(38)20-11-9-8-10-12-20)26-32(7,27(36)25(35)24(19(21)4)31(34,5)6)22(45-16-46-49(41,42)43)13-23-33(26,39)15-44-23/h8-12,17-18,21-23,25-26,28,35,39-40H,13-16H2,1-7H3,(H2,41,42,43)/t18-,21?,22?,23?,25?,26?,28?,32-,33+,34?/m1/s1.
What are the key properties of [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 710.71 g/mol, XLogP of 2.45, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 161437066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).