[3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate

C24H31NO9 — CID 59467020

IUPAC[3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate
SMILESCC(=O)ONCCCOc1ccc(O)c2c1/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O
InChIInChI=1S/C24H31NO9/c1-14-8-9-20(29)23(30)19(28)7-4-6-17-21(32-13-5-12-25-34-16(3)26)11-10-18(27)22(17)24(31)33-15(14)2/h4,6,8-11,14-15,19,23,25,27-28,30H,5,7,12-13H2,1-3H3/b6-4+,9-8-/t14-,15-,19-,23-/m0/s1
InChIKeyUSGIXUQOIPSUMY-LRLAZGFLSA-N
MW477.51 g/mol
LogP1.67
Rot. Bonds6

About [3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate

[3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate (PubChem CID 59467020) has the molecular formula C24H31NO9 and a molecular weight of 477.51 g/mol. Its IUPAC name is [3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate.

Molecular Properties

Compound Name[3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate
PubChem CID59467020
Molecular FormulaC24H31NO9
Molecular Weight477.51 g/mol
Exact Mass477.20
IUPAC Name[3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate
SMILESCC(=O)ONCCCOc1ccc(O)c2c1/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O
InChIInChI=1S/C24H31NO9/c1-14-8-9-20(29)23(30)19(28)7-4-6-17-21(32-13-5-12-25-34-16(3)26)11-10-18(27)22(17)24(31)33-15(14)2/h4,6,8-11,14-15,19,23,25,27-28,30H,5,7,12-13H2,1-3H3/b6-4+,9-8-/t14-,15-,19-,23-/m0/s1
InChIKeyUSGIXUQOIPSUMY-LRLAZGFLSA-N
XLogP1.67
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate?
The IUPAC name of [3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate (CID 59467020) is [3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate.
What is the SMILES notation for [3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate?
The canonical SMILES for [3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate is CC(=O)ONCCCOc1ccc(O)c2c1/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O.
What is the InChIKey of [3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate?
The InChIKey is USGIXUQOIPSUMY-LRLAZGFLSA-N. The full InChI is InChI=1S/C24H31NO9/c1-14-8-9-20(29)23(30)19(28)7-4-6-17-21(32-13-5-12-25-34-16(3)26)11-10-18(27)22(17)24(31)33-15(14)2/h4,6,8-11,14-15,19,23,25,27-28,30H,5,7,12-13H2,1-3H3/b6-4+,9-8-/t14-,15-,19-,23-/m0/s1.
What are the key properties of [3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate?
[3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate has a molecular weight of 477.51 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate is sourced from PubChem (CID 59467020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).