[(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate

C24H36O7 — CID 126635897

IUPAC[(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
SMILESCO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2C[C@]2(O)CCC(C)=C1C2(C)C
InChIInChI=1S/C24H36O7/c1-13-8-9-23(27)11-15-22(5,20(26)19(29-7)18(13)21(23,3)4)16(28-6)10-17-24(15,12-30-17)31-14(2)25/h15-17,19,27H,8-12H2,1-7H3/t15-,16-,17+,19+,22-,23+,24+/m0/s1
InChIKeyDDFXDKJBISVAPX-UYJODNLUSA-N
MW436.55 g/mol
LogP2.58
Rot. Bonds3

About [(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate

[(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate (PubChem CID 126635897) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
PubChem CID126635897
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name[(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
SMILESCO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2C[C@]2(O)CCC(C)=C1C2(C)C
InChIInChI=1S/C24H36O7/c1-13-8-9-23(27)11-15-22(5,20(26)19(29-7)18(13)21(23,3)4)16(28-6)10-17-24(15,12-30-17)31-14(2)25/h15-17,19,27H,8-12H2,1-7H3/t15-,16-,17+,19+,22-,23+,24+/m0/s1
InChIKeyDDFXDKJBISVAPX-UYJODNLUSA-N
XLogP2.58
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate with MolForge

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Related Compounds

[(4S,10S)-1,15-dihydroxy-2,9,12-trimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
CID 158019174
[(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
CID 145468372
(4-acetyloxy-1,15-dihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate
CID 22618648
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetramethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 169437108
[(1R,9S,10S,12R)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
CID 129290014
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 122607031
[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
actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159271603
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate
CID 46183147
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 163810966
[(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,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 134694677

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
The IUPAC name of [(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate (CID 126635897) is [(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate.
What is the SMILES notation for [(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
The canonical SMILES for [(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate is CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2C[C@]2(O)CCC(C)=C1C2(C)C.
What is the InChIKey of [(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
The InChIKey is DDFXDKJBISVAPX-UYJODNLUSA-N. The full InChI is InChI=1S/C24H36O7/c1-13-8-9-23(27)11-15-22(5,20(26)19(29-7)18(13)21(23,3)4)16(28-6)10-17-24(15,12-30-17)31-14(2)25/h15-17,19,27H,8-12H2,1-7H3/t15-,16-,17+,19+,22-,23+,24+/m0/s1.
What are the key properties of [(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
[(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate has a molecular weight of 436.55 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate is sourced from PubChem (CID 126635897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).