[(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate

C24H36O7 — CID 12016140

IUPAC[(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](O)[C@H]3[C@@](C)(CC[C@H]4OC[C@]43O)C[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C24H36O7/c1-12-16(30-13(2)25)9-15-20(27)21-23(6,8-7-18-24(21,28)11-29-18)10-17(31-14(3)26)19(12)22(15,4)5/h15-18,20-21,27-28H,7-11H2,1-6H3/t15-,16-,17-,18+,20+,21-,23-,24-/m0/s1
InChIKeyMUCJVVPXBGRMLP-CHKXTWCSSA-N
MW436.55 g/mol
LogP2.52
Rot. Bonds2

About [(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate

[(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate (PubChem CID 12016140) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate
PubChem CID12016140
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name[(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](O)[C@H]3[C@@](C)(CC[C@H]4OC[C@]43O)C[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C24H36O7/c1-12-16(30-13(2)25)9-15-20(27)21-23(6,8-7-18-24(21,28)11-29-18)10-17(31-14(3)26)19(12)22(15,4)5/h15-18,20-21,27-28H,7-11H2,1-6H3/t15-,16-,17-,18+,20+,21-,23-,24-/m0/s1
InChIKeyMUCJVVPXBGRMLP-CHKXTWCSSA-N
XLogP2.52
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate with MolForge

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Related Compounds

[(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 12016139
[(1R,2R,3S,5S,8S,10S,13S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 139031018
[(1R,2S,3S,4R,7R,9S,10R,11R,12R,15S)-12-acetyloxy-1,11-dihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate;[(1R,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate
CID 160815181
[(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
[(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate
CID 24741892
[(1R,2R,3S,5S,8S,10S)-2-acetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 102348634
(4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate
CID 162989855
[(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate
CID 59058463
[(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate
CID 163106200
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
(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78146447
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate?
The IUPAC name of [(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate (CID 12016140) is [(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate?
The canonical SMILES for [(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate is CC(=O)O[C@H]1C[C@H]2[C@@H](O)[C@H]3[C@@](C)(CC[C@H]4OC[C@]43O)C[C@H](OC(C)=O)C(=C1C)C2(C)C.
What is the InChIKey of [(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate?
The InChIKey is MUCJVVPXBGRMLP-CHKXTWCSSA-N. The full InChI is InChI=1S/C24H36O7/c1-12-16(30-13(2)25)9-15-20(27)21-23(6,8-7-18-24(21,28)11-29-18)10-17(31-14(3)26)19(12)22(15,4)5/h15-18,20-21,27-28H,7-11H2,1-6H3/t15-,16-,17-,18+,20+,21-,23-,24-/m0/s1.
What are the key properties of [(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate?
[(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate has a molecular weight of 436.55 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate is sourced from PubChem (CID 12016140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).