(9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C27H23ClN4O2S — CID 136822433

About (9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 136822433) has the molecular formula C27H23ClN4O2S and a molecular weight of 503.03 g/mol. Its IUPAC name is (9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

• Compound Name: (9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• PubChem CID: 136822433
• Molecular Formula: C27H23ClN4O2S
• Molecular Weight: 503.03 g/mol
• Exact Mass: 502.12
• IUPAC Name: (9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1
• InChI: InChI=1S/C27H23ClN4O2S/c1-15-4-6-16(7-5-15)24-22-23(29-26-30-27(35-3)31-32(24)26)20-14-18(28)10-13-21(20)34-25(22)17-8-11-19(33-2)12-9-17/h4-14,24-25H,1-3H3,(H,29,30,31)/t24-,25+/m1/s1
• InChIKey: TZTZABRIJSXULQ-RPBOFIJWSA-N
• XLogP: 6.53
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.03
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The IUPAC name of (9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136822433) is (9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

What is the SMILES notation for (9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The canonical SMILES for (9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(C)cc2)n2nc(SC)nc2N3)cc1.

What is the InChIKey of (9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The InChIKey is TZTZABRIJSXULQ-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H23ClN4O2S/c1-15-4-6-16(7-5-15)24-22-23(29-26-30-27(35-3)31-32(24)26)20-14-18(28)10-13-21(20)34-25(22)17-8-11-19(33-2)12-9-17/h4-14,24-25H,1-3H3,(H,29,30,31)/t24-,25+/m1/s1.

What are the key properties of (9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

(9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 503.03 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 136822433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).