2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene)

C40H54N4O14S2 — CID 67871320

IUPAC2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene)
SMILESCS(=O)(=O)[NH+]1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.CS(=O)(=O)[NH+]1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.O=C([O-])C(O)C(O)C(=O)[O-]
InChIInChI=1S/2C18H24N2O4S.C4H6O6/c2*1-25(21,22)20-5-2-3-13-10-19-6-4-12-7-17-18(24-11-23-17)8-14(12)16(19)9-15(13)20;5-1(3(7)8)2(6)4(9)10/h2*7-8,13,15-16H,2-6,9-11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*13-,15+,16+;/m11./s1
InChIKeyRPKGMUHKYGZQQK-CCRAPGDGSA-N
MW879.02 g/mol
LogP-4.11
Rot. Bonds5

About 2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene)

2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene) (PubChem CID 67871320) has the molecular formula C40H54N4O14S2 and a molecular weight of 879.02 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene).

Molecular Properties

Compound Name2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene)
PubChem CID67871320
Molecular FormulaC40H54N4O14S2
Molecular Weight879.02 g/mol
Exact Mass878.31
IUPAC Name2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene)
SMILESCS(=O)(=O)[NH+]1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.CS(=O)(=O)[NH+]1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.O=C([O-])C(O)C(O)C(=O)[O-]
InChIInChI=1S/2C18H24N2O4S.C4H6O6/c2*1-25(21,22)20-5-2-3-13-10-19-6-4-12-7-17-18(24-11-23-17)8-14(12)16(19)9-15(13)20;5-1(3(7)8)2(6)4(9)10/h2*7-8,13,15-16H,2-6,9-11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*13-,15+,16+;/m11./s1
InChIKeyRPKGMUHKYGZQQK-CCRAPGDGSA-N
XLogP-4.11
TPSA241.28 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.02
LogP ≤ 5-4.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene)?
The IUPAC name of 2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene) (CID 67871320) is 2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene).
What is the SMILES notation for 2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene)?
The canonical SMILES for 2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene) is CS(=O)(=O)[NH+]1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.CS(=O)(=O)[NH+]1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.O=C([O-])C(O)C(O)C(=O)[O-].
What is the InChIKey of 2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene)?
The InChIKey is RPKGMUHKYGZQQK-CCRAPGDGSA-N. The full InChI is InChI=1S/2C18H24N2O4S.C4H6O6/c2*1-25(21,22)20-5-2-3-13-10-19-6-4-12-7-17-18(24-11-23-17)8-14(12)16(19)9-15(13)20;5-1(3(7)8)2(6)4(9)10/h2*7-8,13,15-16H,2-6,9-11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*13-,15+,16+;/m11./s1.
What are the key properties of 2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene)?
2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene) has a molecular weight of 879.02 g/mol, XLogP of -4.11, 5 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene) is sourced from PubChem (CID 67871320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).