N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide

C24H29NO8S — CID 91301900

IUPACN-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide
SMILESC[C@@H]1CCC(=O)C(=O)C(=O)CCCc2c(C#CCCNS(C)(=O)=O)ccc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C24H29NO8S/c1-15-10-12-21(28)23(29)20(27)9-6-8-18-17(7-4-5-14-25-34(3,31)32)11-13-19(26)22(18)24(30)33-16(15)2/h11,13,15-16,25-26H,5-6,8-10,12,14H2,1-3H3/t15-,16+/m1/s1
InChIKeyRACFJGCWFSWTGK-CVEARBPZSA-N
MW491.56 g/mol
LogP1.69
Rot. Bonds3

About N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide

N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide (PubChem CID 91301900) has the molecular formula C24H29NO8S and a molecular weight of 491.56 g/mol. Its IUPAC name is N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide
PubChem CID91301900
Molecular FormulaC24H29NO8S
Molecular Weight491.56 g/mol
Exact Mass491.16
IUPAC NameN-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide
SMILESC[C@@H]1CCC(=O)C(=O)C(=O)CCCc2c(C#CCCNS(C)(=O)=O)ccc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C24H29NO8S/c1-15-10-12-21(28)23(29)20(27)9-6-8-18-17(7-4-5-14-25-34(3,31)32)11-13-19(26)22(18)24(30)33-16(15)2/h11,13,15-16,25-26H,5-6,8-10,12,14H2,1-3H3/t15-,16+/m1/s1
InChIKeyRACFJGCWFSWTGK-CVEARBPZSA-N
XLogP1.69
TPSA143.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide?
The IUPAC name of N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide (CID 91301900) is N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide?
The canonical SMILES for N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide is C[C@@H]1CCC(=O)C(=O)C(=O)CCCc2c(C#CCCNS(C)(=O)=O)ccc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide?
The InChIKey is RACFJGCWFSWTGK-CVEARBPZSA-N. The full InChI is InChI=1S/C24H29NO8S/c1-15-10-12-21(28)23(29)20(27)9-6-8-18-17(7-4-5-14-25-34(3,31)32)11-13-19(26)22(18)24(30)33-16(15)2/h11,13,15-16,25-26H,5-6,8-10,12,14H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide?
N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide has a molecular weight of 491.56 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide is sourced from PubChem (CID 91301900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).