[14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate

C29H36O11 — CID 163098868

IUPAC[14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate
SMILESCC(=O)OC1CC(O)C23COC(=O)C2(O)C2=C(C)CCC2(C(C)(C)O)C(O)C3C1(O)COC(=O)c1ccccc1
InChIInChI=1S/C29H36O11/c1-15-10-11-26(25(3,4)35)20(15)29(37)24(34)39-13-27(29)18(31)12-19(40-16(2)30)28(36,21(27)22(26)32)14-38-23(33)17-8-6-5-7-9-17/h5-9,18-19,21-22,31-32,35-37H,10-14H2,1-4H3
InChIKeyRLVOMMLWMFHIRS-UHFFFAOYSA-N
MW560.60 g/mol
LogP0.40
Rot. Bonds5

About [14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate

[14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate (PubChem CID 163098868) has the molecular formula C29H36O11 and a molecular weight of 560.60 g/mol. Its IUPAC name is [14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate.

Molecular Properties

Compound Name[14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate
PubChem CID163098868
Molecular FormulaC29H36O11
Molecular Weight560.60 g/mol
Exact Mass560.23
IUPAC Name[14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate
SMILESCC(=O)OC1CC(O)C23COC(=O)C2(O)C2=C(C)CCC2(C(C)(C)O)C(O)C3C1(O)COC(=O)c1ccccc1
InChIInChI=1S/C29H36O11/c1-15-10-11-26(25(3,4)35)20(15)29(37)24(34)39-13-27(29)18(31)12-19(40-16(2)30)28(36,21(27)22(26)32)14-38-23(33)17-8-6-5-7-9-17/h5-9,18-19,21-22,31-32,35-37H,10-14H2,1-4H3
InChIKeyRLVOMMLWMFHIRS-UHFFFAOYSA-N
XLogP0.40
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate with MolForge

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Related Compounds

[(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate
CID 24861957
[(1R,5S,8S,10S,11S,12S,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate
CID 162933063
[(1S,2S,3R,4S,5S,7S,8S,9S)-4-(acetyloxymethyl)-4,5,7,9-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-2-yl] benzoate
CID 11157019
[(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate
CID 163092232
[4,5,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-2-yl] benzoate
CID 73323574
[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,10-diacetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethylspiro[2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene-9,2'-oxirane]-5-yl] benzoate
CID 15385644
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-8,11,16-triacetyloxy-9-benzoyloxy-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-5-yl] benzoate
CID 10963682
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate
CID 102450482
[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
CID 163056874
[(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163569141

Frequently Asked Questions

What is the IUPAC name of [14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate?
The IUPAC name of [14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate (CID 163098868) is [14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate.
What is the SMILES notation for [14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate?
The canonical SMILES for [14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate is CC(=O)OC1CC(O)C23COC(=O)C2(O)C2=C(C)CCC2(C(C)(C)O)C(O)C3C1(O)COC(=O)c1ccccc1.
What is the InChIKey of [14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate?
The InChIKey is RLVOMMLWMFHIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O11/c1-15-10-11-26(25(3,4)35)20(15)29(37)24(34)39-13-27(29)18(31)12-19(40-16(2)30)28(36,21(27)22(26)32)14-38-23(33)17-8-6-5-7-9-17/h5-9,18-19,21-22,31-32,35-37H,10-14H2,1-4H3.
What are the key properties of [14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate?
[14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate has a molecular weight of 560.60 g/mol, XLogP of 0.40, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [14-acetyloxy-5,11,13,16-tetrahydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3-oxatetracyclo[10.4.0.01,5.06,10]hexadec-6-en-13-yl]methyl benzoate is sourced from PubChem (CID 163098868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).