1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate

C23H29O10P-2 — CID 140595139

IUPAC1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate
SMILESCCC(O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2)OP(=O)([O-])[O-]
InChIInChI=1S/C23H31O10P/c1-5-15(33-34(25,26)27)29-19-21(10(2)3)16(31-21)17-23(32-17)20(4)7-6-11-12(9-28-18(11)24)13(20)8-14-22(19,23)30-14/h10,13-17,19H,5-9H2,1-4H3,(H2,25,26,27)/p-2/t13-,14-,15?,16-,17-,19+,20-,21-,22+,23+/m0/s1
InChIKeyBHUYXGPHGZDXTH-LVNYBPIFSA-L
MW496.45 g/mol
LogP0.71
Rot. Bonds6

About 1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate

1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate (PubChem CID 140595139) has the molecular formula C23H29O10P-2 and a molecular weight of 496.45 g/mol. Its IUPAC name is 1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate.

Molecular Properties

Compound Name1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate
PubChem CID140595139
Molecular FormulaC23H29O10P-2
Molecular Weight496.45 g/mol
Exact Mass496.15
IUPAC Name1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate
SMILESCCC(O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2)OP(=O)([O-])[O-]
InChIInChI=1S/C23H31O10P/c1-5-15(33-34(25,26)27)29-19-21(10(2)3)16(31-21)17-23(32-17)20(4)7-6-11-12(9-28-18(11)24)13(20)8-14-22(19,23)30-14/h10,13-17,19H,5-9H2,1-4H3,(H2,25,26,27)/p-2/t13-,14-,15?,16-,17-,19+,20-,21-,22+,23+/m0/s1
InChIKeyBHUYXGPHGZDXTH-LVNYBPIFSA-L
XLogP0.71
TPSA145.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate?
The IUPAC name of 1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate (CID 140595139) is 1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate.
What is the SMILES notation for 1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate?
The canonical SMILES for 1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate is CCC(O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2)OP(=O)([O-])[O-].
What is the InChIKey of 1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate?
The InChIKey is BHUYXGPHGZDXTH-LVNYBPIFSA-L. The full InChI is InChI=1S/C23H31O10P/c1-5-15(33-34(25,26)27)29-19-21(10(2)3)16(31-21)17-23(32-17)20(4)7-6-11-12(9-28-18(11)24)13(20)8-14-22(19,23)30-14/h10,13-17,19H,5-9H2,1-4H3,(H2,25,26,27)/p-2/t13-,14-,15?,16-,17-,19+,20-,21-,22+,23+/m0/s1.
What are the key properties of 1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate?
1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate has a molecular weight of 496.45 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]propyl phosphate is sourced from PubChem (CID 140595139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).