N-[4-[[(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]butyl]methanesulfonamide

C24H33NO9S — CID 59466848

IUPACN-[4-[[(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]butyl]methanesulfonamide
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OCCCCNS(C)(=O)=O)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C24H33NO9S/c1-15-9-10-20(27)23(29)19(26)8-6-7-17-13-18(33-12-5-4-11-25-35(3,31)32)14-21(28)22(17)24(30)34-16(15)2/h6-7,9-10,13-16,19,23,25-26,28-29H,4-5,8,11-12H2,1-3H3/b7-6+,10-9-/t15-,16+,19+,23+/m1/s1
InChIKeyCUZQHZUWRCGRFK-VKULIRLMSA-N
MW511.59 g/mol
LogP1.55
Rot. Bonds7

About N-[4-[[(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]butyl]methanesulfonamide

N-[4-[[(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]butyl]methanesulfonamide (PubChem CID 59466848) has the molecular formula C24H33NO9S and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[4-[[(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]butyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[(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]butyl]methanesulfonamide
PubChem CID59466848
Molecular FormulaC24H33NO9S
Molecular Weight511.59 g/mol
Exact Mass511.19
IUPAC NameN-[4-[[(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]butyl]methanesulfonamide
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OCCCCNS(C)(=O)=O)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C24H33NO9S/c1-15-9-10-20(27)23(29)19(26)8-6-7-17-13-18(33-12-5-4-11-25-35(3,31)32)14-21(28)22(17)24(30)34-16(15)2/h6-7,9-10,13-16,19,23,25-26,28-29H,4-5,8,11-12H2,1-3H3/b7-6+,10-9-/t15-,16+,19+,23+/m1/s1
InChIKeyCUZQHZUWRCGRFK-VKULIRLMSA-N
XLogP1.55
TPSA159.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[[(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]butyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(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]butyl]methanesulfonamide?
The IUPAC name of N-[4-[[(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]butyl]methanesulfonamide (CID 59466848) is N-[4-[[(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]butyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[(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]butyl]methanesulfonamide?
The canonical SMILES for N-[4-[[(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]butyl]methanesulfonamide is C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OCCCCNS(C)(=O)=O)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of N-[4-[[(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]butyl]methanesulfonamide?
The InChIKey is CUZQHZUWRCGRFK-VKULIRLMSA-N. The full InChI is InChI=1S/C24H33NO9S/c1-15-9-10-20(27)23(29)19(26)8-6-7-17-13-18(33-12-5-4-11-25-35(3,31)32)14-21(28)22(17)24(30)34-16(15)2/h6-7,9-10,13-16,19,23,25-26,28-29H,4-5,8,11-12H2,1-3H3/b7-6+,10-9-/t15-,16+,19+,23+/m1/s1.
What are the key properties of N-[4-[[(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]butyl]methanesulfonamide?
N-[4-[[(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]butyl]methanesulfonamide has a molecular weight of 511.59 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(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]butyl]methanesulfonamide is sourced from PubChem (CID 59466848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).