[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate

C34H42O9 — CID 162891920

IUPAC[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate
SMILESC/C=C(/C)C(=O)O[C@H]1[C@H]2[C@@H]([C@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(=O)c5ccccc5)[C@]3(/C=C(\C)[C@H]1O)O4)C2(C)C
InChIInChI=1S/C34H42O9/c1-9-17(2)30(38)41-27-24-23(32(24,7)8)26(40-21(6)35)20(5)28(37)33-16-19(4)29(34(33,43-33)15-18(3)25(27)36)42-31(39)22-13-11-10-12-14-22/h9-15,19-20,23-27,29,36H,16H2,1-8H3/b17-9-,18-15+/t19-,20+,23-,24+,25+,26+,27-,29-,33-,34-/m0/s1
InChIKeyFYGIUALPJJOYCO-PTAPSMCRSA-N
MW594.70 g/mol
LogP4.37
Rot. Bonds5

About [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate

[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate (PubChem CID 162891920) has the molecular formula C34H42O9 and a molecular weight of 594.70 g/mol. Its IUPAC name is [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate
PubChem CID162891920
Molecular FormulaC34H42O9
Molecular Weight594.70 g/mol
Exact Mass594.28
IUPAC Name[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate
SMILESC/C=C(/C)C(=O)O[C@H]1[C@H]2[C@@H]([C@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(=O)c5ccccc5)[C@]3(/C=C(\C)[C@H]1O)O4)C2(C)C
InChIInChI=1S/C34H42O9/c1-9-17(2)30(38)41-27-24-23(32(24,7)8)26(40-21(6)35)20(5)28(37)33-16-19(4)29(34(33,43-33)15-18(3)25(27)36)42-31(39)22-13-11-10-12-14-22/h9-15,19-20,23-27,29,36H,16H2,1-8H3/b17-9-,18-15+/t19-,20+,23-,24+,25+,26+,27-,29-,33-,34-/m0/s1
InChIKeyFYGIUALPJJOYCO-PTAPSMCRSA-N
XLogP4.37
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.70
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate with MolForge

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Related Compounds

[(1R,3R,4R,5R,7S,8S,9R,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-13-(2-methylbut-2-enoyloxy)-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
CID 162851054
[4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-13-(2-methylbut-2-enoyloxy)-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbut-2-enoate
CID 74941717
(4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate
CID 74941768
[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (E)-2-methylbut-2-enoate
CID 23255566
[(1R,3S,4S,5R,7S,8R,9R,10E,12S,13S,14S)-4,9,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
CID 163185748
[(1R,3S,4S,5R,7S,8R,9R,10E,12S,13S,14S)-4,9,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (E)-2-methylbut-2-enoate
CID 163031220
[(1R,3R,4R,5R,7S,9R,10E,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
CID 177486214
[(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
CID 162986118
[4,9,13-triacetyloxy-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
CID 162982842
2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid
CID 57363316
[(1R,2E,4S,7Z,9S,11S,13R,14R)-14-acetyloxy-5-methoxy-3,9,13-trimethyl-10-oxo-6-prop-1-en-2-yl-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate
CID 177429971
[(1S,2E,4R,7Z,9R,11R,13S,14S)-14-acetyloxy-6-(2-hydroxypropan-2-yl)-5-methoxy-3,9,13-trimethyl-10-oxo-15-oxatricyclo[9.3.1.01,11]pentadeca-2,7-dien-4-yl] (Z)-2-methylbut-2-enoate
CID 177401807

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate?
The IUPAC name of [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate (CID 162891920) is [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate.
What is the SMILES notation for [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate?
The canonical SMILES for [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate is C/C=C(/C)C(=O)O[C@H]1[C@H]2[C@@H]([C@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(=O)c5ccccc5)[C@]3(/C=C(\C)[C@H]1O)O4)C2(C)C.
What is the InChIKey of [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate?
The InChIKey is FYGIUALPJJOYCO-PTAPSMCRSA-N. The full InChI is InChI=1S/C34H42O9/c1-9-17(2)30(38)41-27-24-23(32(24,7)8)26(40-21(6)35)20(5)28(37)33-16-19(4)29(34(33,43-33)15-18(3)25(27)36)42-31(39)22-13-11-10-12-14-22/h9-15,19-20,23-27,29,36H,16H2,1-8H3/b17-9-,18-15+/t19-,20+,23-,24+,25+,26+,27-,29-,33-,34-/m0/s1.
What are the key properties of [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate?
[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate has a molecular weight of 594.70 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate is sourced from PubChem (CID 162891920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).