N-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide

C23H31NO9S — CID 59466857

IUPACN-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OCCCNS(C)(=O)=O)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C23H31NO9S/c1-14-8-9-19(26)22(28)18(25)7-4-6-16-12-17(32-11-5-10-24-34(3,30)31)13-20(27)21(16)23(29)33-15(14)2/h4,6,8-9,12-15,18,22,24-25,27-28H,5,7,10-11H2,1-3H3/b6-4+,9-8-/t14-,15+,18+,22+/m1/s1
InChIKeyHSOXNDQAMWIWSV-NDWAJIIBSA-N
MW497.57 g/mol
LogP1.16
Rot. Bonds6

About N-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide

N-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide (PubChem CID 59466857) has the molecular formula C23H31NO9S and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide
PubChem CID59466857
Molecular FormulaC23H31NO9S
Molecular Weight497.57 g/mol
Exact Mass497.17
IUPAC NameN-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OCCCNS(C)(=O)=O)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C23H31NO9S/c1-14-8-9-19(26)22(28)18(25)7-4-6-16-12-17(32-11-5-10-24-34(3,30)31)13-20(27)21(16)23(29)33-15(14)2/h4,6,8-9,12-15,18,22,24-25,27-28H,5,7,10-11H2,1-3H3/b6-4+,9-8-/t14-,15+,18+,22+/m1/s1
InChIKeyHSOXNDQAMWIWSV-NDWAJIIBSA-N
XLogP1.16
TPSA159.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide (CID 59466857) is N-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide is C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OCCCNS(C)(=O)=O)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of N-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide?
The InChIKey is HSOXNDQAMWIWSV-NDWAJIIBSA-N. The full InChI is InChI=1S/C23H31NO9S/c1-14-8-9-19(26)22(28)18(25)7-4-6-16-12-17(32-11-5-10-24-34(3,30)31)13-20(27)21(16)23(29)33-15(14)2/h4,6,8-9,12-15,18,22,24-25,27-28H,5,7,10-11H2,1-3H3/b6-4+,9-8-/t14-,15+,18+,22+/m1/s1.
What are the key properties of N-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide?
N-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide has a molecular weight of 497.57 g/mol, XLogP of 1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]propyl]methanesulfonamide is sourced from PubChem (CID 59466857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).