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

C31H40O12 — CID 163098088

IUPAC[(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)OC[C@@]12[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]1[C@H](OC(=O)c1ccccc1)[C@]1(O)C[C@H](O)C(C)=C([C@@H](O)[C@H]2O)C1(C)C
InChIInChI=1S/C31H40O12/c1-15-19(34)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-40-16(2)32,25(37)23(36)22(15)28(31,4)5)20(35)11-21-30(24,14-41-21)43-17(3)33/h6-10,19-21,23-26,34-37,39H,11-14H2,1-5H3/t19-,20+,21+,23+,24-,25+,26-,29+,30-,31+/m0/s1
InChIKeyGTVQIEIXIJVGKH-MKJYEUDOSA-N
MW604.65 g/mol
LogP0.42
Rot. Bonds5

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

[(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 163098088) has the molecular formula C31H40O12 and a molecular weight of 604.65 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID163098088
Molecular FormulaC31H40O12
Molecular Weight604.65 g/mol
Exact Mass604.25
IUPAC Name[(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)OC[C@@]12[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]1[C@H](OC(=O)c1ccccc1)[C@]1(O)C[C@H](O)C(C)=C([C@@H](O)[C@H]2O)C1(C)C
InChIInChI=1S/C31H40O12/c1-15-19(34)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-40-16(2)32,25(37)23(36)22(15)28(31,4)5)20(35)11-21-30(24,14-41-21)43-17(3)33/h6-10,19-21,23-26,34-37,39H,11-14H2,1-5H3/t19-,20+,21+,23+,24-,25+,26-,29+,30-,31+/m0/s1
InChIKeyGTVQIEIXIJVGKH-MKJYEUDOSA-N
XLogP0.42
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 50.42
H-Bond Donors ≤ 55
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 [(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,5S,8R,9R,10R,11S,13R,16S)-16-acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
CID 162844526
[(1S,4S,7R,9S,10R,11R,12R,15S)-4-acetyloxy-1,11,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158549916
[(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
[(1S,2S,4S,7S,9S,10R,12R,15R)-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 163059354
[(1S,3S,4S,10S)-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 129316875
[(2S,3S,9S,10S,12R,15R)-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 163285153
[(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;tricosakis(yttrium)
CID 59245115
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 118069122
[(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158090359
[(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
[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,15-diacetyloxy-1,9,11,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 5316346
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 163098088) is [(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-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,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)OC[C@@]12[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]1[C@H](OC(=O)c1ccccc1)[C@]1(O)C[C@H](O)C(C)=C([C@@H](O)[C@H]2O)C1(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is GTVQIEIXIJVGKH-MKJYEUDOSA-N. The full InChI is InChI=1S/C31H40O12/c1-15-19(34)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-40-16(2)32,25(37)23(36)22(15)28(31,4)5)20(35)11-21-30(24,14-41-21)43-17(3)33/h6-10,19-21,23-26,34-37,39H,11-14H2,1-5H3/t19-,20+,21+,23+,24-,25+,26-,29+,30-,31+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 604.65 g/mol, XLogP of 0.42, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 163098088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).