(2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one

C25H39NO6 — CID 139590579

IUPAC(2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one
SMILESCC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@](O)(CCN)[C@H](O)C[C@@H](O)/C=C\C=C/[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C25H39NO6/c1-2-19-10-11-24(30)32-22(19)12-13-25(31,14-15-26)23(29)17-21(28)8-4-3-6-18-7-5-9-20(27)16-18/h3-4,6,8,10-13,18-23,27-29,31H,2,5,7,9,14-17,26H2,1H3/b6-3-,8-4-,13-12+/t18-,19+,20+,21+,22+,23-,25+/m1/s1
InChIKeyWAEFDBPQINDPOQ-OVPPXBFPSA-N
MW449.59 g/mol
LogP1.91
Rot. Bonds11

About (2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one

(2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one (PubChem CID 139590579) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is (2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one
PubChem CID139590579
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Name(2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one
SMILESCC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@](O)(CCN)[C@H](O)C[C@@H](O)/C=C\C=C/[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C25H39NO6/c1-2-19-10-11-24(30)32-22(19)12-13-25(31,14-15-26)23(29)17-21(28)8-4-3-6-18-7-5-9-20(27)16-18/h3-4,6,8,10-13,18-23,27-29,31H,2,5,7,9,14-17,26H2,1H3/b6-3-,8-4-,13-12+/t18-,19+,20+,21+,22+,23-,25+/m1/s1
InChIKeyWAEFDBPQINDPOQ-OVPPXBFPSA-N
XLogP1.91
TPSA133.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one (CID 139590579) is (2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one is CC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@](O)(CCN)[C@H](O)C[C@@H](O)/C=C\C=C/[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of (2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one?
The InChIKey is WAEFDBPQINDPOQ-OVPPXBFPSA-N. The full InChI is InChI=1S/C25H39NO6/c1-2-19-10-11-24(30)32-22(19)12-13-25(31,14-15-26)23(29)17-21(28)8-4-3-6-18-7-5-9-20(27)16-18/h3-4,6,8,10-13,18-23,27-29,31H,2,5,7,9,14-17,26H2,1H3/b6-3-,8-4-,13-12+/t18-,19+,20+,21+,22+,23-,25+/m1/s1.
What are the key properties of (2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one?
(2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one has a molecular weight of 449.59 g/mol, XLogP of 1.91, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 139590579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).