(4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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

C24H30N6O5S — CID 16720651

IUPAC(4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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
SMILESCC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2coc(n2)[C@H](C(C)C)NC(=O)c2coc1n2
InChIInChI=1S/C24H30N6O5S/c1-10(2)16-22-26-14(8-35-22)20(32)30-18(12(5)6)24-27-15(9-36-24)21(33)29-17(11(3)4)23-25-13(7-34-23)19(31)28-16/h7-12,16-18H,1-6H3,(H,28,31)(H,29,33)(H,30,32)/t16-,17-,18-/m0/s1
InChIKeySGCXKZJEXYZOEK-BZSNNMDCSA-N
MW514.61 g/mol
LogP3.81
Rot. Bonds3

About (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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

(4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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 16720651) has the molecular formula C24H30N6O5S and a molecular weight of 514.61 g/mol. Its IUPAC name is (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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(4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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 CID16720651
Molecular FormulaC24H30N6O5S
Molecular Weight514.61 g/mol
Exact Mass514.20
IUPAC Name(4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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
SMILESCC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2coc(n2)[C@H](C(C)C)NC(=O)c2coc1n2
InChIInChI=1S/C24H30N6O5S/c1-10(2)16-22-26-14(8-35-22)20(32)30-18(12(5)6)24-27-15(9-36-24)21(33)29-17(11(3)4)23-25-13(7-34-23)19(31)28-16/h7-12,16-18H,1-6H3,(H,28,31)(H,29,33)(H,30,32)/t16-,17-,18-/m0/s1
InChIKeySGCXKZJEXYZOEK-BZSNNMDCSA-N
XLogP3.81
TPSA152.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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 (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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 (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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 16720651) is (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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 (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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 (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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 CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2coc(n2)[C@H](C(C)C)NC(=O)c2coc1n2.
What is the InChIKey of (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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 SGCXKZJEXYZOEK-BZSNNMDCSA-N. The full InChI is InChI=1S/C24H30N6O5S/c1-10(2)16-22-26-14(8-35-22)20(32)30-18(12(5)6)24-27-15(9-36-24)21(33)29-17(11(3)4)23-25-13(7-34-23)19(31)28-16/h7-12,16-18H,1-6H3,(H,28,31)(H,29,33)(H,30,32)/t16-,17-,18-/m0/s1.
What are the key properties of (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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?
(4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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 514.61 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-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 16720651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).