[(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate

C33H40O11 — CID 10393985

IUPAC[(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](C)[C@@]3(C=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C33H40O11/c1-17-13-24-32(16-40-24,44-21(5)37)26-28(43-29(38)22-11-9-8-10-12-22)33(39)14-23(41-19(3)35)18(2)25(30(33,6)7)27(42-20(4)36)31(17,26)15-34/h8-12,15,17,23-24,26-28,39H,13-14,16H2,1-7H3/t17-,23-,24+,26-,27+,28-,31+,32-,33+/m0/s1
InChIKeyFXWQMHQAOGKVDX-CTJIHKEOSA-N
MW612.67 g/mol
LogP3.11
Rot. Bonds6

About [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate (PubChem CID 10393985) has the molecular formula C33H40O11 and a molecular weight of 612.67 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate
PubChem CID10393985
Molecular FormulaC33H40O11
Molecular Weight612.67 g/mol
Exact Mass612.26
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](C)[C@@]3(C=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C33H40O11/c1-17-13-24-32(16-40-24,44-21(5)37)26-28(43-29(38)22-11-9-8-10-12-22)33(39)14-23(41-19(3)35)18(2)25(30(33,6)7)27(42-20(4)36)31(17,26)15-34/h8-12,15,17,23-24,26-28,39H,13-14,16H2,1-7H3/t17-,23-,24+,26-,27+,28-,31+,32-,33+/m0/s1
InChIKeyFXWQMHQAOGKVDX-CTJIHKEOSA-N
XLogP3.11
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate with MolForge

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Related Compounds

[(10S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59953792
[(1S,3S,4S,7S,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163085700
[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,15-diacetyloxy-1,9,11,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 5316346
[(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate
CID 10102244
[(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59933215
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-phosphanyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59070583
[(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158090359
[(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 91210854
(4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate
CID 22959658
[(1S,4S,7R,9S,10R,11R,12R,15S)-4-acetyloxy-1,11,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158549916
[(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,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-amino-2-benzoyloxy-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58607884

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate (CID 10393985) is [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate is CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](C)[C@@]3(C=O)[C@H](OC(C)=O)C(=C1C)C2(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate?
The InChIKey is FXWQMHQAOGKVDX-CTJIHKEOSA-N. The full InChI is InChI=1S/C33H40O11/c1-17-13-24-32(16-40-24,44-21(5)37)26-28(43-29(38)22-11-9-8-10-12-22)33(39)14-23(41-19(3)35)18(2)25(30(33,6)7)27(42-20(4)36)31(17,26)15-34/h8-12,15,17,23-24,26-28,39H,13-14,16H2,1-7H3/t17-,23-,24+,26-,27+,28-,31+,32-,33+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate has a molecular weight of 612.67 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate is sourced from PubChem (CID 10393985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).