[(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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

C29H36O11 — CID 11295948

IUPAC[(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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
SMILESCC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]34C[C@H](O)C(C)=C3[C@@]2(O)C(=O)OC4(C)C)[C@]1(O)CO
InChIInChI=1S/C29H36O11/c1-14-17(32)12-27-20(14)29(37,24(35)40-25(27,3)4)26(5)18(33)11-19(38-15(2)31)28(36,13-30)21(26)22(27)39-23(34)16-9-7-6-8-10-16/h6-10,17-19,21-22,30,32-33,36-37H,11-13H2,1-5H3/t17-,18-,19-,21-,22-,26+,27-,28-,29+/m0/s1
InChIKeySPVRLXGJRZEFBD-DXMBEVNWSA-N
MW560.60 g/mol
LogP0.40
Rot. Bonds4

About [(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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

[(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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 (PubChem CID 11295948) has the molecular formula C29H36O11 and a molecular weight of 560.60 g/mol. Its IUPAC name is [(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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.

Molecular Properties

Compound Name[(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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
PubChem CID11295948
Molecular FormulaC29H36O11
Molecular Weight560.60 g/mol
Exact Mass560.23
IUPAC Name[(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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
SMILESCC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]34C[C@H](O)C(C)=C3[C@@]2(O)C(=O)OC4(C)C)[C@]1(O)CO
InChIInChI=1S/C29H36O11/c1-14-17(32)12-27-20(14)29(37,24(35)40-25(27,3)4)26(5)18(33)11-19(38-15(2)31)28(36,13-30)21(26)22(27)39-23(34)16-9-7-6-8-10-16/h6-10,17-19,21-22,30,32-33,36-37H,11-13H2,1-5H3/t17-,18-,19-,21-,22-,26+,27-,28-,29+/m0/s1
InChIKeySPVRLXGJRZEFBD-DXMBEVNWSA-N
XLogP0.40
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
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 [(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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?
The IUPAC name of [(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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 11295948) is [(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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.
What is the SMILES notation for [(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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?
The canonical SMILES for [(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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 is CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]34C[C@H](O)C(C)=C3[C@@]2(O)C(=O)OC4(C)C)[C@]1(O)CO.
What is the InChIKey of [(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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?
The InChIKey is SPVRLXGJRZEFBD-DXMBEVNWSA-N. The full InChI is InChI=1S/C29H36O11/c1-14-17(32)12-27-20(14)29(37,24(35)40-25(27,3)4)26(5)18(33)11-19(38-15(2)31)28(36,13-30)21(26)22(27)39-23(34)16-9-7-6-8-10-16/h6-10,17-19,21-22,30,32-33,36-37H,11-13H2,1-5H3/t17-,18-,19-,21-,22-,26+,27-,28-,29+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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?
[(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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 has a molecular weight of 560.60 g/mol, XLogP of 0.40, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,5S,7S,8S,9S,12S)-5-acetyloxy-4,7,9,12-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 is sourced from PubChem (CID 11295948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).