disodium;[(1S,2S,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] phosphate

C20H23Na2O9P — CID 58645454

IUPACdisodium;[(1S,2S,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] phosphate
SMILESCC(C)[C@]12O[C@H]1C1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C20H25O9P.2Na/c1-8(2)18-13(27-18)14-20(28-14)17(3)5-4-9-10(7-25-15(9)21)11(17)6-12-19(20,26-12)16(18)29-30(22,23)24;;/h8,11-14,16H,4-7H2,1-3H3,(H2,22,23,24);;/q;2*+1/p-2/t11-,12-,13-,14?,16+,17-,18-,19+,20+;;/m0../s1
InChIKeyMQJAIWJKONRLQK-AHDNJEKHSA-L
MW484.35 g/mol
LogP-6.04
Rot. Bonds3

About disodium;[(1S,2S,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] phosphate

disodium;[(1S,2S,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] phosphate (PubChem CID 58645454) has the molecular formula C20H23Na2O9P and a molecular weight of 484.35 g/mol. Its IUPAC name is disodium;[(1S,2S,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] phosphate.

Molecular Properties

Compound Namedisodium;[(1S,2S,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] phosphate
PubChem CID58645454
Molecular FormulaC20H23Na2O9P
Molecular Weight484.35 g/mol
Exact Mass484.09
IUPAC Namedisodium;[(1S,2S,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] phosphate
SMILESCC(C)[C@]12O[C@H]1C1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C20H25O9P.2Na/c1-8(2)18-13(27-18)14-20(28-14)17(3)5-4-9-10(7-25-15(9)21)11(17)6-12-19(20,26-12)16(18)29-30(22,23)24;;/h8,11-14,16H,4-7H2,1-3H3,(H2,22,23,24);;/q;2*+1/p-2/t11-,12-,13-,14?,16+,17-,18-,19+,20+;;/m0../s1
InChIKeyMQJAIWJKONRLQK-AHDNJEKHSA-L
XLogP-6.04
TPSA136.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 5-6.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze disodium;[(1S,2S,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] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methoxy-1-methyl-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-17-one
CID 121297650
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
(1S,2S,4S,5S,7R,9S,11S)-1,8-dimethyl-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-17-one
CID 121297651
(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-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-17-one
CID 88915599
CID 159163872
CID 159163872
(1S,2R,4S,5S,7S,8R,9S,11S,13S)-8-hydroxy-1-methyl-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-17-one
CID 162862726
(1R,2R,4R,5S,7R,8S,9R,11S,13S)-8-hydroxy-1-methyl-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-17-one
CID 176519917
(1S,2S,4S,5S,7R,9S,11S,13S)-8-hydroxy-1-methyl-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-17-one
CID 155936984
(1S,2S,4R,5S,7S,8S,9S,11S,13S)-8-fluoro-1-methyl-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-17-one
CID 10384027
(1S,2S,4R,5S,7S,8R,9S,11S,13S)-8-fluoro-1-methyl-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-17-one
CID 24862939
8-hydroxy-1-methyl-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-17-one
CID 5589
(1S,2S,4S,5S,7S,9S,11S,13S)-8-fluoro-1-methyl-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-17-one
CID 145450020

Frequently Asked Questions

What is the IUPAC name of disodium;[(1S,2S,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] phosphate?
The IUPAC name of disodium;[(1S,2S,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] phosphate (CID 58645454) is disodium;[(1S,2S,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] phosphate.
What is the SMILES notation for disodium;[(1S,2S,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] phosphate?
The canonical SMILES for disodium;[(1S,2S,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] phosphate is CC(C)[C@]12O[C@H]1C1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(1S,2S,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] phosphate?
The InChIKey is MQJAIWJKONRLQK-AHDNJEKHSA-L. The full InChI is InChI=1S/C20H25O9P.2Na/c1-8(2)18-13(27-18)14-20(28-14)17(3)5-4-9-10(7-25-15(9)21)11(17)6-12-19(20,26-12)16(18)29-30(22,23)24;;/h8,11-14,16H,4-7H2,1-3H3,(H2,22,23,24);;/q;2*+1/p-2/t11-,12-,13-,14?,16+,17-,18-,19+,20+;;/m0../s1.
What are the key properties of disodium;[(1S,2S,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] phosphate?
disodium;[(1S,2S,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] phosphate has a molecular weight of 484.35 g/mol, XLogP of -6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(1S,2S,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] phosphate is sourced from PubChem (CID 58645454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).