[(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid

C30H39N2O9P — CID 129280767

IUPAC[(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid
SMILESCCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](OP(=O)(O)n4ccnc4)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1
InChIInChI=1S/C30H39N2O9P/c1-5-6-26-39-25-14-22-21-8-7-19-13-20(34)9-10-28(19,3)27(21)23(41-42(36,37)32-12-11-31-17-32)15-29(22,4)30(25,40-26)24(35)16-38-18(2)33/h9-13,17,21-23,25-27H,5-8,14-16H2,1-4H3,(H,36,37)/t21-,22-,23-,25+,26?,27+,28-,29-,30+/m0/s1
InChIKeyXORWDFUZKVAEIM-HHIQYLRFSA-N
MW602.62 g/mol
LogP4.16
Rot. Bonds8

About [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid

[(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid (PubChem CID 129280767) has the molecular formula C30H39N2O9P and a molecular weight of 602.62 g/mol. Its IUPAC name is [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid.

Molecular Properties

Compound Name[(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid
PubChem CID129280767
Molecular FormulaC30H39N2O9P
Molecular Weight602.62 g/mol
Exact Mass602.24
IUPAC Name[(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid
SMILESCCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](OP(=O)(O)n4ccnc4)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1
InChIInChI=1S/C30H39N2O9P/c1-5-6-26-39-25-14-22-21-8-7-19-13-20(34)9-10-28(19,3)27(21)23(41-42(36,37)32-12-11-31-17-32)15-29(22,4)30(25,40-26)24(35)16-38-18(2)33/h9-13,17,21-23,25-27H,5-8,14-16H2,1-4H3,(H,36,37)/t21-,22-,23-,25+,26?,27+,28-,29-,30+/m0/s1
InChIKeyXORWDFUZKVAEIM-HHIQYLRFSA-N
XLogP4.16
TPSA143.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.62
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid?
The IUPAC name of [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid (CID 129280767) is [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid.
What is the SMILES notation for [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid?
The canonical SMILES for [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid is CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](OP(=O)(O)n4ccnc4)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1.
What is the InChIKey of [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid?
The InChIKey is XORWDFUZKVAEIM-HHIQYLRFSA-N. The full InChI is InChI=1S/C30H39N2O9P/c1-5-6-26-39-25-14-22-21-8-7-19-13-20(34)9-10-28(19,3)27(21)23(41-42(36,37)32-12-11-31-17-32)15-29(22,4)30(25,40-26)24(35)16-38-18(2)33/h9-13,17,21-23,25-27H,5-8,14-16H2,1-4H3,(H,36,37)/t21-,22-,23-,25+,26?,27+,28-,29-,30+/m0/s1.
What are the key properties of [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid?
[(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid has a molecular weight of 602.62 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 129280767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).