[(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C33H42O12 — CID 162828196

IUPAC[(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@]1(C)C(=O)[C@H](OC(=O)C[C@@H](C)O)C3=C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c4ccccc4)C21)C3(C)C
InChIInChI=1S/C33H42O12/c1-16(34)12-23(38)43-25-24-17(2)20(36)14-33(41,30(24,4)5)28(44-29(40)19-10-8-7-9-11-19)26-31(6,27(25)39)21(37)13-22-32(26,15-42-22)45-18(3)35/h7-11,16,20-22,25-26,28,34,36-37,41H,12-15H2,1-6H3/t16-,20+,21+,22+,25-,26?,28?,31+,32+,33-/m1/s1
InChIKeyTZETVSMCLFVOIU-IDJBICSNSA-N
MW630.69 g/mol
LogP1.40
Rot. Bonds6

About [(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 162828196) has the molecular formula C33H42O12 and a molecular weight of 630.69 g/mol. Its IUPAC name is [(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID162828196
Molecular FormulaC33H42O12
Molecular Weight630.69 g/mol
Exact Mass630.27
IUPAC Name[(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@]1(C)C(=O)[C@H](OC(=O)C[C@@H](C)O)C3=C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c4ccccc4)C21)C3(C)C
InChIInChI=1S/C33H42O12/c1-16(34)12-23(38)43-25-24-17(2)20(36)14-33(41,30(24,4)5)28(44-29(40)19-10-8-7-9-11-19)26-31(6,27(25)39)21(37)13-22-32(26,15-42-22)45-18(3)35/h7-11,16,20-22,25-26,28,34,36-37,41H,12-15H2,1-6H3/t16-,20+,21+,22+,25-,26?,28?,31+,32+,33-/m1/s1
InChIKeyTZETVSMCLFVOIU-IDJBICSNSA-N
XLogP1.40
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157406057
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11886864
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 90847509
[(1S,3S,4S,10S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 129316875
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 25199956
[(1S,2S,4S,7S,9S,10R,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163059354
[(2S,3S,9S,10S,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163285153
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tricosakis(yttrium)
CID 59245115
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 118069122
[(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157264569
[(1S,2R,4R,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 121461099
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 15454995

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 162828196) is [(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@]1(C)C(=O)[C@H](OC(=O)C[C@@H](C)O)C3=C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c4ccccc4)C21)C3(C)C.
What is the InChIKey of [(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is TZETVSMCLFVOIU-IDJBICSNSA-N. The full InChI is InChI=1S/C33H42O12/c1-16(34)12-23(38)43-25-24-17(2)20(36)14-33(41,30(24,4)5)28(44-29(40)19-10-8-7-9-11-19)26-31(6,27(25)39)21(37)13-22-32(26,15-42-22)45-18(3)35/h7-11,16,20-22,25-26,28,34,36-37,41H,12-15H2,1-6H3/t16-,20+,21+,22+,25-,26?,28?,31+,32+,33-/m1/s1.
What are the key properties of [(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 630.69 g/mol, XLogP of 1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 162828196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).