10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene

C20H20O4S5 — CID 16741380

IUPAC10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene
SMILESc1cc2c(s1)-c1sc(c3c1OCCO3)-c1sccc1SCCOCCOCCS2
InChIInChI=1S/C20H20O4S5/c1-9-27-17-13(1)25-11-7-21-3-4-22-8-12-26-14-2-10-28-18(14)20-16-15(19(17)29-20)23-5-6-24-16/h1-2,9-10H,3-8,11-12H2
InChIKeyYOPLJGZYCFTZBY-UHFFFAOYSA-N
MW484.71 g/mol
LogP6.21
Rot. Bonds

About 10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene

10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene (PubChem CID 16741380) has the molecular formula C20H20O4S5 and a molecular weight of 484.71 g/mol. Its IUPAC name is 10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene.

Molecular Properties

Compound Name10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene
PubChem CID16741380
Molecular FormulaC20H20O4S5
Molecular Weight484.71 g/mol
Exact Mass484.00
IUPAC Name10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene
SMILESc1cc2c(s1)-c1sc(c3c1OCCO3)-c1sccc1SCCOCCOCCS2
InChIInChI=1S/C20H20O4S5/c1-9-27-17-13(1)25-11-7-21-3-4-22-8-12-26-14-2-10-28-18(14)20-16-15(19(17)29-20)23-5-6-24-16/h1-2,9-10H,3-8,11-12H2
InChIKeyYOPLJGZYCFTZBY-UHFFFAOYSA-N
XLogP6.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene?
The IUPAC name of 10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene (CID 16741380) is 10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene.
What is the SMILES notation for 10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene?
The canonical SMILES for 10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene is c1cc2c(s1)-c1sc(c3c1OCCO3)-c1sccc1SCCOCCOCCS2.
What is the InChIKey of 10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene?
The InChIKey is YOPLJGZYCFTZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S5/c1-9-27-17-13(1)25-11-7-21-3-4-22-8-12-26-14-2-10-28-18(14)20-16-15(19(17)29-20)23-5-6-24-16/h1-2,9-10H,3-8,11-12H2.
What are the key properties of 10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene?
10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene has a molecular weight of 484.71 g/mol, XLogP of 6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13,24,27-tetraoxa-3,7,16,20,29-pentathiapentacyclo[20.6.1.02,6.017,21.023,28]nonacosa-1(28),2(6),4,17(21),18,22-hexaene is sourced from PubChem (CID 16741380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).