(4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione

C25H36N6O5S — CID 11060498

IUPAC(4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione
SMILESCC(C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2COC1=N2
InChIInChI=1S/C25H36N6O5S/c1-10(2)16-23-26-14(8-35-23)20(32)30-18(12(5)6)25-27-15(9-37-25)21(33)28-17(11(3)4)24-31-19(13(7)36-24)22(34)29-16/h9-14,16-19H,8H2,1-7H3,(H,28,33)(H,29,34)(H,30,32)/t13-,14+,16+,17+,18+,19+/m1/s1
InChIKeyPVKWKGXPRJQDIZ-XZHCTYTHSA-N
MW532.67 g/mol
LogP1.85
Rot. Bonds3

About (4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione

(4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione (PubChem CID 11060498) has the molecular formula C25H36N6O5S and a molecular weight of 532.67 g/mol. Its IUPAC name is (4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione.

Molecular Properties

Compound Name(4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione
PubChem CID11060498
Molecular FormulaC25H36N6O5S
Molecular Weight532.67 g/mol
Exact Mass532.25
IUPAC Name(4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione
SMILESCC(C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2COC1=N2
InChIInChI=1S/C25H36N6O5S/c1-10(2)16-23-26-14(8-35-23)20(32)30-18(12(5)6)25-27-15(9-37-25)21(33)28-17(11(3)4)24-31-19(13(7)36-24)22(34)29-16/h9-14,16-19H,8H2,1-7H3,(H,28,33)(H,29,34)(H,30,32)/t13-,14+,16+,17+,18+,19+/m1/s1
InChIKeyPVKWKGXPRJQDIZ-XZHCTYTHSA-N
XLogP1.85
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione?
The IUPAC name of (4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione (CID 11060498) is (4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione.
What is the SMILES notation for (4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione?
The canonical SMILES for (4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione is CC(C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2COC1=N2.
What is the InChIKey of (4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione?
The InChIKey is PVKWKGXPRJQDIZ-XZHCTYTHSA-N. The full InChI is InChI=1S/C25H36N6O5S/c1-10(2)16-23-26-14(8-35-23)20(32)30-18(12(5)6)25-27-15(9-37-25)21(33)28-17(11(3)4)24-31-19(13(7)36-24)22(34)29-16/h9-14,16-19H,8H2,1-7H3,(H,28,33)(H,29,34)(H,30,32)/t13-,14+,16+,17+,18+,19+/m1/s1.
What are the key properties of (4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione?
(4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione has a molecular weight of 532.67 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,11S,15S,18S)-7-methyl-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),12(23),19(22)-tetraene-2,9,16-trione is sourced from PubChem (CID 11060498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).