[(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate

C30H44O13 — CID 44584763

IUPAC[(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate
SMILESCCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@](C)(O)[C@]2(O)[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C30H44O13/c1-9-10-23(35)42-20-11-14(2)12-22-30(38,29(8,37)27(36)43-22)26(41-18(6)33)24-15(3)19(34)13-21(39-16(4)31)28(24,7)25(20)40-17(5)32/h12,15,19-22,24-26,34,37-38H,9-11,13H2,1-8H3/b14-12-/t15-,19-,20-,21-,22-,24+,25-,26+,28-,29-,30+/m0/s1
InChIKeyZSLFBBPCCHJUKI-ZPADSBQXSA-N
MW612.67 g/mol
LogP1.27
Rot. Bonds6

About [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate

[(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate (PubChem CID 44584763) has the molecular formula C30H44O13 and a molecular weight of 612.67 g/mol. Its IUPAC name is [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate
PubChem CID44584763
Molecular FormulaC30H44O13
Molecular Weight612.67 g/mol
Exact Mass612.28
IUPAC Name[(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate
SMILESCCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@](C)(O)[C@]2(O)[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C30H44O13/c1-9-10-23(35)42-20-11-14(2)12-22-30(38,29(8,37)27(36)43-22)26(41-18(6)33)24-15(3)19(34)13-21(39-16(4)31)28(24,7)25(20)40-17(5)32/h12,15,19-22,24-26,34,37-38H,9-11,13H2,1-8H3/b14-12-/t15-,19-,20-,21-,22-,24+,25-,26+,28-,29-,30+/m0/s1
InChIKeyZSLFBBPCCHJUKI-ZPADSBQXSA-N
XLogP1.27
TPSA192.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate?
The IUPAC name of [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate (CID 44584763) is [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate.
What is the SMILES notation for [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate?
The canonical SMILES for [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate is CCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@](C)(O)[C@]2(O)[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate?
The InChIKey is ZSLFBBPCCHJUKI-ZPADSBQXSA-N. The full InChI is InChI=1S/C30H44O13/c1-9-10-23(35)42-20-11-14(2)12-22-30(38,29(8,37)27(36)43-22)26(41-18(6)33)24-15(3)19(34)13-21(39-16(4)31)28(24,7)25(20)40-17(5)32/h12,15,19-22,24-26,34,37-38H,9-11,13H2,1-8H3/b14-12-/t15-,19-,20-,21-,22-,24+,25-,26+,28-,29-,30+/m0/s1.
What are the key properties of [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate?
[(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate has a molecular weight of 612.67 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-11-yl] butanoate is sourced from PubChem (CID 44584763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).