[(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate

C22H31ClO8 — CID 59040346

IUPAC[(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
SMILESCC(=O)OC1C2[C@](C)(C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@]1(O)C3(C)C)C(Cl)C[C@H]1OC[C@@]21O
InChIInChI=1S/C22H31ClO8/c1-9-11(25)7-22(29)18(31-10(2)24)16-20(5,12(23)6-13-21(16,28)8-30-13)17(27)15(26)14(9)19(22,3)4/h11-13,15-16,18,25-26,28-29H,6-8H2,1-5H3/t11-,12?,13+,15+,16?,18?,20+,21-,22+/m0/s1
InChIKeyUZZXFORFEPSFHH-SYTRYKIXSA-N
MW458.94 g/mol
LogP0.46
Rot. Bonds1

About [(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate

[(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate (PubChem CID 59040346) has the molecular formula C22H31ClO8 and a molecular weight of 458.94 g/mol. Its IUPAC name is [(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
PubChem CID59040346
Molecular FormulaC22H31ClO8
Molecular Weight458.94 g/mol
Exact Mass458.17
IUPAC Name[(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
SMILESCC(=O)OC1C2[C@](C)(C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@]1(O)C3(C)C)C(Cl)C[C@H]1OC[C@@]21O
InChIInChI=1S/C22H31ClO8/c1-9-11(25)7-22(29)18(31-10(2)24)16-20(5,12(23)6-13-21(16,28)8-30-13)17(27)15(26)14(9)19(22,3)4/h11-13,15-16,18,25-26,28-29H,6-8H2,1-5H3/t11-,12?,13+,15+,16?,18?,20+,21-,22+/m0/s1
InChIKeyUZZXFORFEPSFHH-SYTRYKIXSA-N
XLogP0.46
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate with MolForge

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Related Compounds

actinium;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-1,4,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040364
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59914809
[(1S,4S,7R,9S,10S,11S,12R,15S)-1,4,9,11,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040348
(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 147871592
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-acetamido-2-methylbutanoate;actinium
CID 59083833
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopropyl-2-hydroxypropanoate
CID 59040359
[(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 59055843
actinium;(4S,10S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(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 159435785
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(furan-2-yl)-2-hydroxybutanoate
CID 147777560
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(ethoxycarbonylamino)-2-hydroxybutanoate
CID 59058503
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate
CID 59058525
CID 59047529
CID 59047529

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate?
The IUPAC name of [(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate (CID 59040346) is [(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate.
What is the SMILES notation for [(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate?
The canonical SMILES for [(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate is CC(=O)OC1C2[C@](C)(C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@]1(O)C3(C)C)C(Cl)C[C@H]1OC[C@@]21O.
What is the InChIKey of [(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate?
The InChIKey is UZZXFORFEPSFHH-SYTRYKIXSA-N. The full InChI is InChI=1S/C22H31ClO8/c1-9-11(25)7-22(29)18(31-10(2)24)16-20(5,12(23)6-13-21(16,28)8-30-13)17(27)15(26)14(9)19(22,3)4/h11-13,15-16,18,25-26,28-29H,6-8H2,1-5H3/t11-,12?,13+,15+,16?,18?,20+,21-,22+/m0/s1.
What are the key properties of [(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate?
[(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate has a molecular weight of 458.94 g/mol, XLogP of 0.46, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate is sourced from PubChem (CID 59040346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).