[(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate

C31H42O12 — CID 44559536

IUPAC[(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)[C@H]3[C@@H](O)[C@@H](OC(C)=O)[C@]4(C)OC[C@]32[C@@H]14
InChIInChI=1S/C31H42O12/c1-9-13(2)27(36)43-22-24-30(8)26(41-17(6)34)21(35)23-29(7)18(11-20(42-28(22)37)31(23,24)12-38-30)14(3)10-19(39-15(4)32)25(29)40-16(5)33/h10,13,18-26,35H,9,11-12H2,1-8H3/t13-,18+,19+,20-,21-,22-,23-,24+,25-,26-,29+,30-,31-/m1/s1
InChIKeyXWIMIAMDCORQOM-TYRRUDLNSA-N
MW606.67 g/mol
LogP2.03
Rot. Bonds6

About [(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate

[(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate (PubChem CID 44559536) has the molecular formula C31H42O12 and a molecular weight of 606.67 g/mol. Its IUPAC name is [(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate
PubChem CID44559536
Molecular FormulaC31H42O12
Molecular Weight606.67 g/mol
Exact Mass606.27
IUPAC Name[(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)[C@H]3[C@@H](O)[C@@H](OC(C)=O)[C@]4(C)OC[C@]32[C@@H]14
InChIInChI=1S/C31H42O12/c1-9-13(2)27(36)43-22-24-30(8)26(41-17(6)34)21(35)23-29(7)18(11-20(42-28(22)37)31(23,24)12-38-30)14(3)10-19(39-15(4)32)25(29)40-16(5)33/h10,13,18-26,35H,9,11-12H2,1-8H3/t13-,18+,19+,20-,21-,22-,23-,24+,25-,26-,29+,30-,31-/m1/s1
InChIKeyXWIMIAMDCORQOM-TYRRUDLNSA-N
XLogP2.03
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate with MolForge

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Related Compounds

[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-3-hydroxy-2-methylpropanoate
CID 101152204
methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 163023244
[11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate
CID 162957692
methyl 11,12,15,16-tetrahydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 162818225
(7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbutanoate
CID 162993959
methyl (1R,2S,3R,6R,11S,12S,13S,15R,17S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-11-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 23304265
(1R,2S,3R,6R,8S,12S,13S,14R,15R,16R,17S)-3,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
CID 175762017
methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4-oxo-11-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 162913842
[(1S,5R,6R,7S,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] acetate
CID 163319930
[(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 163007841
2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid
CID 163055147
methyl (1R,2S,6R,8R,13S,14R,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 134694206

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate (CID 44559536) is [(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)[C@H]3[C@@H](O)[C@@H](OC(C)=O)[C@]4(C)OC[C@]32[C@@H]14.
What is the InChIKey of [(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate?
The InChIKey is XWIMIAMDCORQOM-TYRRUDLNSA-N. The full InChI is InChI=1S/C31H42O12/c1-9-13(2)27(36)43-22-24-30(8)26(41-17(6)34)21(35)23-29(7)18(11-20(42-28(22)37)31(23,24)12-38-30)14(3)10-19(39-15(4)32)25(29)40-16(5)33/h10,13,18-26,35H,9,11-12H2,1-8H3/t13-,18+,19+,20-,21-,22-,23-,24+,25-,26-,29+,30-,31-/m1/s1.
What are the key properties of [(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate?
[(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate has a molecular weight of 606.67 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16R,17R)-11,12,16-triacetyloxy-15-hydroxy-9,13,17-trimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 44559536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).