17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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

C28H35N7O4S — CID 118641123

IUPAC17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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
SMILESCC(C)(C)C(=O)N1CCCc2cc(ccn2)-c2nc(cs2)C(=O)Nc2cn(C3CCOCC3)nc2C(=O)NCC1
InChIInChI=1S/C28H35N7O4S/c1-28(2,3)27(38)34-11-4-5-19-15-18(6-9-29-19)26-32-22(17-40-26)24(36)31-21-16-35(20-7-13-39-14-8-20)33-23(21)25(37)30-10-12-34/h6,9,15-17,20H,4-5,7-8,10-14H2,1-3H3,(H,30,37)(H,31,36)
InChIKeyIRYORZFGOYPOBF-UHFFFAOYSA-N
MW565.70 g/mol
LogP3.56
Rot. Bonds1

About 17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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

17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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 118641123) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is 17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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 Name17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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 CID118641123
Molecular FormulaC28H35N7O4S
Molecular Weight565.70 g/mol
Exact Mass565.25
IUPAC Name17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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
SMILESCC(C)(C)C(=O)N1CCCc2cc(ccn2)-c2nc(cs2)C(=O)Nc2cn(C3CCOCC3)nc2C(=O)NCC1
InChIInChI=1S/C28H35N7O4S/c1-28(2,3)27(38)34-11-4-5-19-15-18(6-9-29-19)26-32-22(17-40-26)24(36)31-21-16-35(20-7-13-39-14-8-20)33-23(21)25(37)30-10-12-34/h6,9,15-17,20H,4-5,7-8,10-14H2,1-3H3,(H,30,37)(H,31,36)
InChIKeyIRYORZFGOYPOBF-UHFFFAOYSA-N
XLogP3.56
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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 17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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 17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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 118641123) is 17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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 17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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 17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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 CC(C)(C)C(=O)N1CCCc2cc(ccn2)-c2nc(cs2)C(=O)Nc2cn(C3CCOCC3)nc2C(=O)NCC1.
What is the InChIKey of 17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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 IRYORZFGOYPOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-28(2,3)27(38)34-11-4-5-19-15-18(6-9-29-19)26-32-22(17-40-26)24(36)31-21-16-35(20-7-13-39-14-8-20)33-23(21)25(37)30-10-12-34/h6,9,15-17,20H,4-5,7-8,10-14H2,1-3H3,(H,30,37)(H,31,36).
What are the key properties of 17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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?
17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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 565.70 g/mol, XLogP of 3.56, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,2-dimethylpropanoyl)-10-(oxan-4-yl)-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 118641123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).