26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione

C21H15N3O6S — CID 170346977

IUPAC26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione
SMILESNC1CSc2c3c(cc4nc5c(c1c24)Cn1c-5cc2c(c1=O)COC(=O)C2O)OCO3
InChIInChI=1S/C21H15N3O6S/c22-10-5-31-19-15-11(2-13-18(19)30-6-29-13)23-16-8(14(10)15)3-24-12(16)1-7-9(20(24)26)4-28-21(27)17(7)25/h1-2,10,17,25H,3-6,22H2
InChIKeyUYXNFXGPQRRYPT-UHFFFAOYSA-N
MW437.43 g/mol
LogP1.35
Rot. Bonds

About 26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione

26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione (PubChem CID 170346977) has the molecular formula C21H15N3O6S and a molecular weight of 437.43 g/mol. Its IUPAC name is 26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione.

Molecular Properties

Compound Name26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione
PubChem CID170346977
Molecular FormulaC21H15N3O6S
Molecular Weight437.43 g/mol
Exact Mass437.07
IUPAC Name26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione
SMILESNC1CSc2c3c(cc4nc5c(c1c24)Cn1c-5cc2c(c1=O)COC(=O)C2O)OCO3
InChIInChI=1S/C21H15N3O6S/c22-10-5-31-19-15-11(2-13-18(19)30-6-29-13)23-16-8(14(10)15)3-24-12(16)1-7-9(20(24)26)4-28-21(27)17(7)25/h1-2,10,17,25H,3-6,22H2
InChIKeyUYXNFXGPQRRYPT-UHFFFAOYSA-N
XLogP1.35
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione with MolForge

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Related Compounds

(10S,26S)-26-amino-10-ethyl-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione
CID 170346980
14-cyclopentyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 153373475
14-cyclopropyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione;ethane
CID 153373446
22-amino-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane
CID 166490430
ethane;5-hydroxy-14-methyl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 153373476
18-fluoro-10-hydroxy-23-(3-hydroxyazetidin-1-yl)-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 170346513
(5S)-5-hydroxy-14-(3-hydroxyprop-1-ynyl)-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 170276746
18-fluoro-10-hydroxy-23-(4-hydroxy-2-oxopyrrolidin-1-yl)-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 170346574
14-(3-chloropropyl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 167175256
5-hydroxy-14-[(E)-3-hydroxyprop-1-enyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 170276742
tert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate
CID 146251573
ethane;2-hydroxy-N-[(5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]acetamide
CID 171629716

Frequently Asked Questions

What is the IUPAC name of 26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione?
The IUPAC name of 26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione (CID 170346977) is 26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione.
What is the SMILES notation for 26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione?
The canonical SMILES for 26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione is NC1CSc2c3c(cc4nc5c(c1c24)Cn1c-5cc2c(c1=O)COC(=O)C2O)OCO3.
What is the InChIKey of 26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione?
The InChIKey is UYXNFXGPQRRYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6S/c22-10-5-31-19-15-11(2-13-18(19)30-6-29-13)23-16-8(14(10)15)3-24-12(16)1-7-9(20(24)26)4-28-21(27)17(7)25/h1-2,10,17,25H,3-6,22H2.
What are the key properties of 26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione?
26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione has a molecular weight of 437.43 g/mol, XLogP of 1.35, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione is sourced from PubChem (CID 170346977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).