[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C31H36O12 — CID 5318305

IUPAC[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(CO)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)CC(=O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C31H36O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,20-21,23-24,26,32,36,39H,11-14H2,1-5H3/t20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChIKeyZHZHEIMQSMKZHA-KSGSGGQMSA-N
MW600.62 g/mol
LogP0.83
Rot. Bonds5

About [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 5318305) has the molecular formula C31H36O12 and a molecular weight of 600.62 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID5318305
Molecular FormulaC31H36O12
Molecular Weight600.62 g/mol
Exact Mass600.22
IUPAC Name[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(CO)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)CC(=O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C31H36O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,20-21,23-24,26,32,36,39H,11-14H2,1-5H3/t20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChIKeyZHZHEIMQSMKZHA-KSGSGGQMSA-N
XLogP0.83
TPSA182.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9R,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 129012168
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11886864
[(3S,5S,8R,10R,11S,13R,16S)-8,16-diacetyloxy-5,11-dihydroxy-10-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)-6-methyl-9-oxo-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
CID 42615687
[(1S,2R,4R,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 121461099
[(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 71195142
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 90847509
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-9-methoxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-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] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12,15-trihydroxy-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 157058834
[(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157264569
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-amino-2-benzoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10463279
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157406057
[(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 71190418
[(1S,4S,7R,9S,10S,12R,15S)-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] benzoate
CID 25199956

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 5318305) is [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@@]2(CO)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)CC(=O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is ZHZHEIMQSMKZHA-KSGSGGQMSA-N. The full InChI is InChI=1S/C31H36O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,20-21,23-24,26,32,36,39H,11-14H2,1-5H3/t20-,21+,23+,24-,26-,29+,30-,31+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 600.62 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 5318305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).