[(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate

C30H38O10 — CID 89355659

IUPAC[(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate
SMILESCC(=O)O[C@@]12O[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)Cc4ccccc4)C[C@@](O)(CC21)C3(C)C
InChIInChI=1S/C30H38O10/c1-15-19(38-26(36)18(32)11-17-9-7-6-8-10-17)13-29(37)14-20-28(5,25(35)24(34)23(15)27(29,3)4)21(33)12-22-30(20,40-22)39-16(2)31/h6-10,18-22,24,32-34,37H,11-14H2,1-5H3/t18-,19+,20?,21+,22-,24-,28+,29-,30+/m1/s1
InChIKeyWMIXVJMGWPGKKC-DGYXWNTISA-N
MW558.62 g/mol
LogP1.36
Rot. Bonds5

About [(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate

[(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate (PubChem CID 89355659) has the molecular formula C30H38O10 and a molecular weight of 558.62 g/mol. Its IUPAC name is [(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name[(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate
PubChem CID89355659
Molecular FormulaC30H38O10
Molecular Weight558.62 g/mol
Exact Mass558.25
IUPAC Name[(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate
SMILESCC(=O)O[C@@]12O[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)Cc4ccccc4)C[C@@](O)(CC21)C3(C)C
InChIInChI=1S/C30H38O10/c1-15-19(38-26(36)18(32)11-17-9-7-6-8-10-17)13-29(37)14-20-28(5,25(35)24(34)23(15)27(29,3)4)21(33)12-22-30(20,40-22)39-16(2)31/h6-10,18-22,24,32-34,37H,11-14H2,1-5H3/t18-,19+,20?,21+,22-,24-,28+,29-,30+/m1/s1
InChIKeyWMIXVJMGWPGKKC-DGYXWNTISA-N
XLogP1.36
TPSA163.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59050475
[(1S,2S,3S,4S,7S,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
CID 162820155
[(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(2R)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (2S)-2-hydroxy-2-phenylpropanoate
CID 126555247
[(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate
CID 70907060
[(4S,10S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate;actinium
CID 159842111
[(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 159075019
[(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 6325031
[(1S,2R,3S,4R,7R,9S,10R,12R,15R)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 124937983
[(1R,2S,3R,4R,7R,9R,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 161021746
[(1S,4S,7R,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11970038
[(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 54365276
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] hexanoate
CID 11147159

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate?
The IUPAC name of [(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate (CID 89355659) is [(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for [(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for [(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate is CC(=O)O[C@@]12O[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)Cc4ccccc4)C[C@@](O)(CC21)C3(C)C.
What is the InChIKey of [(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate?
The InChIKey is WMIXVJMGWPGKKC-DGYXWNTISA-N. The full InChI is InChI=1S/C30H38O10/c1-15-19(38-26(36)18(32)11-17-9-7-6-8-10-17)13-29(37)14-20-28(5,25(35)24(34)23(15)27(29,3)4)21(33)12-22-30(20,40-22)39-16(2)31/h6-10,18-22,24,32-34,37H,11-14H2,1-5H3/t18-,19+,20?,21+,22-,24-,28+,29-,30+/m1/s1.
What are the key properties of [(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate?
[(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate has a molecular weight of 558.62 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 89355659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).