10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C26H31N7O4S — CID 118641107

IUPAC10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCCC(=O)N1CCCc2cc(ccn2)-c2nc(cs2)C(=O)Nc2cn(C3CCOCC3)nc2C(=O)NCC1
InChIInChI=1S/C26H31N7O4S/c1-2-22(34)32-10-3-4-18-14-17(5-8-27-18)26-30-21(16-38-26)24(35)29-20-15-33(19-6-12-37-13-7-19)31-23(20)25(36)28-9-11-32/h5,8,14-16,19H,2-4,6-7,9-13H2,1H3,(H,28,36)(H,29,35)
InChIKeyVGWPMADNBUOZPF-UHFFFAOYSA-N
MW537.65 g/mol
LogP2.92
Rot. Bonds2

About 10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 118641107) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is 10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID118641107
Molecular FormulaC26H31N7O4S
Molecular Weight537.65 g/mol
Exact Mass537.22
IUPAC Name10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCCC(=O)N1CCCc2cc(ccn2)-c2nc(cs2)C(=O)Nc2cn(C3CCOCC3)nc2C(=O)NCC1
InChIInChI=1S/C26H31N7O4S/c1-2-22(34)32-10-3-4-18-14-17(5-8-27-18)26-30-21(16-38-26)24(35)29-20-15-33(19-6-12-37-13-7-19)31-23(20)25(36)28-9-11-32/h5,8,14-16,19H,2-4,6-7,9-13H2,1H3,(H,28,36)(H,29,35)
InChIKeyVGWPMADNBUOZPF-UHFFFAOYSA-N
XLogP2.92
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The IUPAC name of 10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 118641107) is 10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.
What is the SMILES notation for 10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The canonical SMILES for 10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is CCC(=O)N1CCCc2cc(ccn2)-c2nc(cs2)C(=O)Nc2cn(C3CCOCC3)nc2C(=O)NCC1.
What is the InChIKey of 10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is VGWPMADNBUOZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-2-22(34)32-10-3-4-18-14-17(5-8-27-18)26-30-21(16-38-26)24(35)29-20-15-33(19-6-12-37-13-7-19)31-23(20)25(36)28-9-11-32/h5,8,14-16,19H,2-4,6-7,9-13H2,1H3,(H,28,36)(H,29,35).
What are the key properties of 10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione has a molecular weight of 537.65 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(oxan-4-yl)-17-propanoyl-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is sourced from PubChem (CID 118641107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).