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

C52H61ClN12O8S2 — CID 159768406

IUPACacetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCC(=O)Cl.CC(=O)N1CCCC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCC1.O=C1Nc2cn(C3CCOCC3)nc2C(=O)CCCNCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C26H30N6O4S.C24H28N6O3S.C2H3ClO/c1-17(33)31-10-2-4-19-14-18(6-9-27-19)26-29-22(16-37-26)25(35)28-21-15-32(20-7-12-36-13-8-20)30-24(21)23(34)5-3-11-31;31-21-4-2-9-25-8-1-3-17-13-16(5-10-26-17)24-28-20(15-34-24)23(32)27-19-14-30(29-22(19)21)18-6-11-33-12-7-18;1-2(3)4/h6,9,14-16,20H,2-5,7-8,10-13H2,1H3,(H,28,35);5,10,13-15,18,25H,1-4,6-9,11-12H2,(H,27,32);1H3
InChIKeyNFUMCEUPCQWXAT-UHFFFAOYSA-N
MW1081.72 g/mol
LogP8.04
Rot. Bonds2

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

acetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 159768406) has the molecular formula C52H61ClN12O8S2 and a molecular weight of 1081.72 g/mol. Its IUPAC name is acetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Nameacetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID159768406
Molecular FormulaC52H61ClN12O8S2
Molecular Weight1081.72 g/mol
Exact Mass1080.39
IUPAC Nameacetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCC(=O)Cl.CC(=O)N1CCCC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCC1.O=C1Nc2cn(C3CCOCC3)nc2C(=O)CCCNCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C26H30N6O4S.C24H28N6O3S.C2H3ClO/c1-17(33)31-10-2-4-19-14-18(6-9-27-19)26-29-22(16-37-26)25(35)28-21-15-32(20-7-12-36-13-8-20)30-24(21)23(34)5-3-11-31;31-21-4-2-9-25-8-1-3-17-13-16(5-10-26-17)24-28-20(15-34-24)23(32)27-19-14-30(29-22(19)21)18-6-11-33-12-7-18;1-2(3)4/h6,9,14-16,20H,2-5,7-8,10-13H2,1H3,(H,28,35);5,10,13-15,18,25H,1-4,6-9,11-12H2,(H,27,32);1H3
InChIKeyNFUMCEUPCQWXAT-UHFFFAOYSA-N
XLogP8.04
TPSA247.41 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.72
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze acetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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 acetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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 acetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 159768406) is acetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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 acetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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 acetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is CC(=O)Cl.CC(=O)N1CCCC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCC1.O=C1Nc2cn(C3CCOCC3)nc2C(=O)CCCNCCCc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of acetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is NFUMCEUPCQWXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S.C24H28N6O3S.C2H3ClO/c1-17(33)31-10-2-4-19-14-18(6-9-27-19)26-29-22(16-37-26)25(35)28-21-15-32(20-7-12-36-13-8-20)30-24(21)23(34)5-3-11-31;31-21-4-2-9-25-8-1-3-17-13-16(5-10-26-17)24-28-20(15-34-24)23(32)27-19-14-30(29-22(19)21)18-6-11-33-12-7-18;1-2(3)4/h6,9,14-16,20H,2-5,7-8,10-13H2,1H3,(H,28,35);5,10,13-15,18,25H,1-4,6-9,11-12H2,(H,27,32);1H3.
What are the key properties of acetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
acetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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 1081.72 g/mol, XLogP of 8.04, 2 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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 159768406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).