2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid

C22H19NO7S — CID 10717990

IUPAC2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=C(NCCS(=O)(=O)O)C3=O
InChIInChI=1S/C22H19NO7S/c1-22-4-2-3-11-10-30-21(18(11)22)20(26)14-7-13-12(8-15(14)22)17(24)9-16(19(13)25)23-5-6-31(27,28)29/h7-10,23H,2-6H2,1H3,(H,27,28,29)/t22-/m0/s1
InChIKeyVNBMBKJPEWZCPD-QFIPXVFZSA-N
MW441.46 g/mol
LogP2.21
Rot. Bonds4

About 2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid

2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid (PubChem CID 10717990) has the molecular formula C22H19NO7S and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid
PubChem CID10717990
Molecular FormulaC22H19NO7S
Molecular Weight441.46 g/mol
Exact Mass441.09
IUPAC Name2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=C(NCCS(=O)(=O)O)C3=O
InChIInChI=1S/C22H19NO7S/c1-22-4-2-3-11-10-30-21(18(11)22)20(26)14-7-13-12(8-15(14)22)17(24)9-16(19(13)25)23-5-6-31(27,28)29/h7-10,23H,2-6H2,1H3,(H,27,28,29)/t22-/m0/s1
InChIKeyVNBMBKJPEWZCPD-QFIPXVFZSA-N
XLogP2.21
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid (CID 10717990) is 2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid is C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=C(NCCS(=O)(=O)O)C3=O.
What is the InChIKey of 2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid?
The InChIKey is VNBMBKJPEWZCPD-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19NO7S/c1-22-4-2-3-11-10-30-21(18(11)22)20(26)14-7-13-12(8-15(14)22)17(24)9-16(19(13)25)23-5-6-31(27,28)29/h7-10,23H,2-6H2,1H3,(H,27,28,29)/t22-/m0/s1.
What are the key properties of 2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid?
2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid has a molecular weight of 441.46 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 10717990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).