(1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid

C20H19NO8S — CID 163154470

IUPAC(1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc(C(=O)NCCS(=O)(=O)O)c(C(=O)O)cc12
InChIInChI=1S/C20H19NO8S/c1-20-4-2-3-10-9-29-17(15(10)20)16(22)13-7-11(12(19(24)25)8-14(13)20)18(23)21-5-6-30(26,27)28/h7-9H,2-6H2,1H3,(H,21,23)(H,24,25)(H,26,27,28)/t20-/m0/s1
InChIKeyOOJRIQLALAZJBT-FQEVSTJZSA-N
MW433.44 g/mol
LogP1.78
Rot. Bonds5

About (1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid

(1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid (PubChem CID 163154470) has the molecular formula C20H19NO8S and a molecular weight of 433.44 g/mol. Its IUPAC name is (1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid
PubChem CID163154470
Molecular FormulaC20H19NO8S
Molecular Weight433.44 g/mol
Exact Mass433.08
IUPAC Name(1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc(C(=O)NCCS(=O)(=O)O)c(C(=O)O)cc12
InChIInChI=1S/C20H19NO8S/c1-20-4-2-3-10-9-29-17(15(10)20)16(22)13-7-11(12(19(24)25)8-14(13)20)18(23)21-5-6-30(26,27)28/h7-9H,2-6H2,1H3,(H,21,23)(H,24,25)(H,26,27,28)/t20-/m0/s1
InChIKeyOOJRIQLALAZJBT-FQEVSTJZSA-N
XLogP1.78
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid?
The IUPAC name of (1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid (CID 163154470) is (1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid.
What is the SMILES notation for (1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid?
The canonical SMILES for (1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid is C[C@@]12CCCc3coc(c31)C(=O)c1cc(C(=O)NCCS(=O)(=O)O)c(C(=O)O)cc12.
What is the InChIKey of (1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid?
The InChIKey is OOJRIQLALAZJBT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19NO8S/c1-20-4-2-3-10-9-29-17(15(10)20)16(22)13-7-11(12(19(24)25)8-14(13)20)18(23)21-5-6-30(26,27)28/h7-9H,2-6H2,1H3,(H,21,23)(H,24,25)(H,26,27,28)/t20-/m0/s1.
What are the key properties of (1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid?
(1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid has a molecular weight of 433.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid is sourced from PubChem (CID 163154470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).