[(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate

C37H42O12 — CID 162989872

IUPAC[(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@H]3O[C@]34O[C@@]3(C)OC[C@@H](O)[C@H]3[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]2(C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C37H42O12/c1-19(38)44-28-30(45-20(2)39)34(3,4)24-17-25-37(48-25)29(35(24,5)31(28)47-33(42)22-15-11-8-12-16-22)27(26-23(40)18-43-36(26,6)49-37)46-32(41)21-13-9-7-10-14-21/h7-16,23-31,40H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,28-,29-,30-,31+,35+,36-,37+/m1/s1
InChIKeyBNVISAOEFRYBOH-MQTKMYNBSA-N
MW678.73 g/mol
LogP3.83
Rot. Bonds6

About [(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate

[(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate (PubChem CID 162989872) has the molecular formula C37H42O12 and a molecular weight of 678.73 g/mol. Its IUPAC name is [(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate
PubChem CID162989872
Molecular FormulaC37H42O12
Molecular Weight678.73 g/mol
Exact Mass678.27
IUPAC Name[(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@H]3O[C@]34O[C@@]3(C)OC[C@@H](O)[C@H]3[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]2(C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C37H42O12/c1-19(38)44-28-30(45-20(2)39)34(3,4)24-17-25-37(48-25)29(35(24,5)31(28)47-33(42)22-15-11-8-12-16-22)27(26-23(40)18-43-36(26,6)49-37)46-32(41)21-13-9-7-10-14-21/h7-16,23-31,40H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,28-,29-,30-,31+,35+,36-,37+/m1/s1
InChIKeyBNVISAOEFRYBOH-MQTKMYNBSA-N
XLogP3.83
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.73
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate with MolForge

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Related Compounds

[(1R,2R,4S,6S,7S,8R,9S,10S,11R,12S,13S)-6,7-diacetyloxy-8-benzoyloxy-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-14-oxo-15,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl] benzoate
CID 10770905
[(2S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7-diacetyloxy-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 101239984
(4,9-diacetyloxy-3-benzoyloxy-10-hydroxy-2,6,6,14-tetramethyl-11,16-dioxo-5-tricyclo[8.6.0.02,7]hexadec-13-enyl) benzoate
CID 72818695
[(1R,2S,3S,4aS,6R,8R,8aS)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate
CID 10414921
[(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate
CID 162938691
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(2S,3S,4R,4aS,7R,8aR,9R)-3,9-diacetyloxy-4-benzoyloxy-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-2-yl] benzoate
CID 23815276
[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-acetyloxy-5,7-dibenzoyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
CID 14828977
[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 100974770
[(2S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-10-acetyloxy-5-benzoyloxy-2,6,7,10a-tetrahydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 102441648
(2,9-diacetyloxy-7-ethenyl-3,5,8a-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl) benzoate
CID 85343551
(12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate
CID 14828964

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate?
The IUPAC name of [(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate (CID 162989872) is [(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate.
What is the SMILES notation for [(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate?
The canonical SMILES for [(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@H]3O[C@]34O[C@@]3(C)OC[C@@H](O)[C@H]3[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]2(C)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate?
The InChIKey is BNVISAOEFRYBOH-MQTKMYNBSA-N. The full InChI is InChI=1S/C37H42O12/c1-19(38)44-28-30(45-20(2)39)34(3,4)24-17-25-37(48-25)29(35(24,5)31(28)47-33(42)22-15-11-8-12-16-22)27(26-23(40)18-43-36(26,6)49-37)46-32(41)21-13-9-7-10-14-21/h7-16,23-31,40H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,28-,29-,30-,31+,35+,36-,37+/m1/s1.
What are the key properties of [(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate?
[(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate has a molecular weight of 678.73 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate is sourced from PubChem (CID 162989872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).