[(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate

C22H31ClO7 — CID 171117858

IUPAC[(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate
SMILESC=C1CC[C@H](OC(C)=O)[C@@]2(C)C=C[C@@H](O)[C@H](C)[C@@H]2[C@H](O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl
InChIInChI=1S/C22H31ClO7/c1-10-6-7-15(29-13(4)24)21(5)9-8-14(25)11(2)16(21)18(26)22(28)12(3)20(27)30-19(22)17(10)23/h8-9,11-12,14-19,25-26,28H,1,6-7H2,2-5H3/t11-,12-,14+,15-,16+,17-,18-,19-,21+,22+/m0/s1
InChIKeyDPYWJOPGFSAAOV-QVOPNDTESA-N
MW442.94 g/mol
LogP1.72
Rot. Bonds1

About [(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate

[(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate (PubChem CID 171117858) has the molecular formula C22H31ClO7 and a molecular weight of 442.94 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate
PubChem CID171117858
Molecular FormulaC22H31ClO7
Molecular Weight442.94 g/mol
Exact Mass442.18
IUPAC Name[(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate
SMILESC=C1CC[C@H](OC(C)=O)[C@@]2(C)C=C[C@@H](O)[C@H](C)[C@@H]2[C@H](O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl
InChIInChI=1S/C22H31ClO7/c1-10-6-7-15(29-13(4)24)21(5)9-8-14(25)11(2)16(21)18(26)22(28)12(3)20(27)30-19(22)17(10)23/h8-9,11-12,14-19,25-26,28H,1,6-7H2,2-5H3/t11-,12-,14+,15-,16+,17-,18-,19-,21+,22+/m0/s1
InChIKeyDPYWJOPGFSAAOV-QVOPNDTESA-N
XLogP1.72
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate with MolForge

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Related Compounds

[(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate
CID 177386612
[(1S,2S,3R,4R,7R,8R,9S,10E,12S,13R,14S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-9,2'-oxirane]-14-yl] acetate
CID 162648816
(2-acetyloxy-8-chloro-3,12,17-trihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadecan-11-yl) acetate
CID 74000243
[2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate
CID 162949380
[2-[[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate
CID 25111817
[(1S,3R,4R,7R,8S,10E,12S,13R,14S,17S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-14-yl] acetate
CID 177463627
[(1S,2R,3R,4R,7R,8S,10Z,12R,13S,14R,16S,17S,18R)-2-acetyloxy-8-chloro-3,12-dihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-17-yl] acetate
CID 162969739
[2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
CID 163018942
[(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate
CID 163010589
[(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate
CID 162800639
[(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate
CID 10951151
[(1S,2R,3S,4R,7S,12S,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate
CID 162983004

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate?
The IUPAC name of [(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate (CID 171117858) is [(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate is C=C1CC[C@H](OC(C)=O)[C@@]2(C)C=C[C@@H](O)[C@H](C)[C@@H]2[C@H](O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl.
What is the InChIKey of [(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate?
The InChIKey is DPYWJOPGFSAAOV-QVOPNDTESA-N. The full InChI is InChI=1S/C22H31ClO7/c1-10-6-7-15(29-13(4)24)21(5)9-8-14(25)11(2)16(21)18(26)22(28)12(3)20(27)30-19(22)17(10)23/h8-9,11-12,14-19,25-26,28H,1,6-7H2,2-5H3/t11-,12-,14+,15-,16+,17-,18-,19-,21+,22+/m0/s1.
What are the key properties of [(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate?
[(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate has a molecular weight of 442.94 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate is sourced from PubChem (CID 171117858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).