(4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

C18H18N6O3S3 — CID 101259993

IUPAC(4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILESC[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2csc1n2
InChIInChI=1S/C18H18N6O3S3/c1-7-16-22-11(4-28-16)14(26)20-9(3)18-24-12(6-30-18)15(27)21-8(2)17-23-10(5-29-17)13(25)19-7/h4-9H,1-3H3,(H,19,25)(H,20,26)(H,21,27)/t7-,8-,9+/m1/s1
InChIKeyKTRHIESASGUZTK-HLTSFMKQSA-N
MW462.58 g/mol
LogP2.84
Rot. Bonds

About (4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

(4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (PubChem CID 101259993) has the molecular formula C18H18N6O3S3 and a molecular weight of 462.58 g/mol. Its IUPAC name is (4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione.

Molecular Properties

Compound Name(4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
PubChem CID101259993
Molecular FormulaC18H18N6O3S3
Molecular Weight462.58 g/mol
Exact Mass462.06
IUPAC Name(4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILESC[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2csc1n2
InChIInChI=1S/C18H18N6O3S3/c1-7-16-22-11(4-28-16)14(26)20-9(3)18-24-12(6-30-18)15(27)21-8(2)17-23-10(5-29-17)13(25)19-7/h4-9H,1-3H3,(H,19,25)(H,20,26)(H,21,27)/t7-,8-,9+/m1/s1
InChIKeyKTRHIESASGUZTK-HLTSFMKQSA-N
XLogP2.84
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
The IUPAC name of (4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (CID 101259993) is (4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione.
What is the SMILES notation for (4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
The canonical SMILES for (4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione is C[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2csc1n2.
What is the InChIKey of (4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
The InChIKey is KTRHIESASGUZTK-HLTSFMKQSA-N. The full InChI is InChI=1S/C18H18N6O3S3/c1-7-16-22-11(4-28-16)14(26)20-9(3)18-24-12(6-30-18)15(27)21-8(2)17-23-10(5-29-17)13(25)19-7/h4-9H,1-3H3,(H,19,25)(H,20,26)(H,21,27)/t7-,8-,9+/m1/s1.
What are the key properties of (4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
(4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione has a molecular weight of 462.58 g/mol, XLogP of 2.84, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,11S,18R)-4,11,18-trimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione is sourced from PubChem (CID 101259993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).