[(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

C29H36O10 — CID 11157019

IUPAC[(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
SMILESCC(=O)OC[C@@]1(O)[C@H]2C(OC(=O)c3ccccc3)[C@]34CCC(C)=C3[C@@](O)(C(=O)OC4(C)C)[C@]2(C)[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H36O10/c1-15-11-12-27-20(15)29(36,24(34)39-25(27,3)4)26(5)18(31)13-19(32)28(35,14-37-16(2)30)21(26)22(27)38-23(33)17-9-7-6-8-10-17/h6-10,18-19,21-22,31-32,35-36H,11-14H2,1-5H3/t18-,19-,21-,22?,26+,27-,28-,29+/m0/s1
InChIKeyIUKATXUBIOVCFH-PUVOGRNVSA-N
MW544.60 g/mol
LogP1.43
Rot. Bonds4

About [(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

[(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 (PubChem CID 11157019) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11157019
Molecular FormulaC29H36O10
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name[(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
SMILESCC(=O)OC[C@@]1(O)[C@H]2C(OC(=O)c3ccccc3)[C@]34CCC(C)=C3[C@@](O)(C(=O)OC4(C)C)[C@]2(C)[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H36O10/c1-15-11-12-27-20(15)29(36,24(34)39-25(27,3)4)26(5)18(31)13-19(32)28(35,14-37-16(2)30)21(26)22(27)38-23(33)17-9-7-6-8-10-17/h6-10,18-19,21-22,31-32,35-36H,11-14H2,1-5H3/t18-,19-,21-,22?,26+,27-,28-,29+/m0/s1
InChIKeyIUKATXUBIOVCFH-PUVOGRNVSA-N
XLogP1.43
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@@]1(O)[C@H]2C(OC(=O)c3ccccc3)[C@]34CCC(C)=C3[C@@](O)(C(=O)OC4(C)C)[C@]2(C)[C@@H](O)C[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is IUKATXUBIOVCFH-PUVOGRNVSA-N. The full InChI is InChI=1S/C29H36O10/c1-15-11-12-27-20(15)29(36,24(34)39-25(27,3)4)26(5)18(31)13-19(32)28(35,14-37-16(2)30)21(26)22(27)38-23(33)17-9-7-6-8-10-17/h6-10,18-19,21-22,31-32,35-36H,11-14H2,1-5H3/t18-,19-,21-,22?,26+,27-,28-,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 544.60 g/mol, XLogP of 1.43, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11157019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).