[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate

C23H30N2O7 — CID 46228621

IUPAC[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CNCCN
InChIInChI=1S/C23H30N2O7/c1-10(2)21-17(31-21)18-22(32-18)14-4-3-11-13(9-28-19(11)27)12(14)7-15-23(22,30-15)20(21)29-16(26)8-25-6-5-24/h10,12,14-15,17-18,20,25H,3-9,24H2,1-2H3/t12-,14-,15-,17-,18-,20+,21-,22-,23+/m0/s1
InChIKeyBMSJOKJCAHVVGH-HHSYRVNQSA-N
MW446.50 g/mol
LogP-0.19
Rot. Bonds6

About [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate

[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate (PubChem CID 46228621) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate.

Molecular Properties

Compound Name[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate
PubChem CID46228621
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CNCCN
InChIInChI=1S/C23H30N2O7/c1-10(2)21-17(31-21)18-22(32-18)14-4-3-11-13(9-28-19(11)27)12(14)7-15-23(22,30-15)20(21)29-16(26)8-25-6-5-24/h10,12,14-15,17-18,20,25H,3-9,24H2,1-2H3/t12-,14-,15-,17-,18-,20+,21-,22-,23+/m0/s1
InChIKeyBMSJOKJCAHVVGH-HHSYRVNQSA-N
XLogP-0.19
TPSA128.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate?
The IUPAC name of [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate (CID 46228621) is [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate.
What is the SMILES notation for [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate?
The canonical SMILES for [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate is CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CNCCN.
What is the InChIKey of [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate?
The InChIKey is BMSJOKJCAHVVGH-HHSYRVNQSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-10(2)21-17(31-21)18-22(32-18)14-4-3-11-13(9-28-19(11)27)12(14)7-15-23(22,30-15)20(21)29-16(26)8-25-6-5-24/h10,12,14-15,17-18,20,25H,3-9,24H2,1-2H3/t12-,14-,15-,17-,18-,20+,21-,22-,23+/m0/s1.
What are the key properties of [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate?
[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate has a molecular weight of 446.50 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-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] 2-(2-aminoethylamino)acetate is sourced from PubChem (CID 46228621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).