[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate

C25H40NO9P — CID 163103690

IUPAC[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate
SMILESCC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@](O)(CCN)[C@@H](C[C@@H](O)/C=C\C=C/C1CCC[C@H](O)C1)OP(=O)(O)O
InChIInChI=1S/C25H40NO9P/c1-2-19-10-11-24(29)34-22(19)12-13-25(30,14-15-26)23(35-36(31,32)33)17-21(28)8-4-3-6-18-7-5-9-20(27)16-18/h3-4,6,8,10-13,18-23,27-28,30H,2,5,7,9,14-17,26H2,1H3,(H2,31,32,33)/b6-3-,8-4-,13-12+/t18?,19-,20-,21-,22-,23+,25-/m0/s1
InChIKeyCNIIGWQCMRZTQE-SZUZDQGSSA-N
MW529.57 g/mol
LogP2.02
Rot. Bonds13

About [(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate

[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate (PubChem CID 163103690) has the molecular formula C25H40NO9P and a molecular weight of 529.57 g/mol. Its IUPAC name is [(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate
PubChem CID163103690
Molecular FormulaC25H40NO9P
Molecular Weight529.57 g/mol
Exact Mass529.24
IUPAC Name[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate
SMILESCC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@](O)(CCN)[C@@H](C[C@@H](O)/C=C\C=C/C1CCC[C@H](O)C1)OP(=O)(O)O
InChIInChI=1S/C25H40NO9P/c1-2-19-10-11-24(29)34-22(19)12-13-25(30,14-15-26)23(35-36(31,32)33)17-21(28)8-4-3-6-18-7-5-9-20(27)16-18/h3-4,6,8,10-13,18-23,27-28,30H,2,5,7,9,14-17,26H2,1H3,(H2,31,32,33)/b6-3-,8-4-,13-12+/t18?,19-,20-,21-,22-,23+,25-/m0/s1
InChIKeyCNIIGWQCMRZTQE-SZUZDQGSSA-N
XLogP2.02
TPSA179.77 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 52.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate?
The IUPAC name of [(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate (CID 163103690) is [(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate.
What is the SMILES notation for [(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate?
The canonical SMILES for [(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate is CC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@](O)(CCN)[C@@H](C[C@@H](O)/C=C\C=C/C1CCC[C@H](O)C1)OP(=O)(O)O.
What is the InChIKey of [(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate?
The InChIKey is CNIIGWQCMRZTQE-SZUZDQGSSA-N. The full InChI is InChI=1S/C25H40NO9P/c1-2-19-10-11-24(29)34-22(19)12-13-25(30,14-15-26)23(35-36(31,32)33)17-21(28)8-4-3-6-18-7-5-9-20(27)16-18/h3-4,6,8,10-13,18-23,27-28,30H,2,5,7,9,14-17,26H2,1H3,(H2,31,32,33)/b6-3-,8-4-,13-12+/t18?,19-,20-,21-,22-,23+,25-/m0/s1.
What are the key properties of [(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate?
[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate has a molecular weight of 529.57 g/mol, XLogP of 2.02, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate is sourced from PubChem (CID 163103690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).