(4S,6R,8S,11S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(7H-pyrrolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C31H37N3O5S — CID 58363183

About (4S,6R,8S,11S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(7H-pyrrolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(4S,6R,8S,11S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(7H-pyrrolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 58363183) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is (4S,6R,8S,11S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(7H-pyrrolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (4S,6R,8S,11S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(7H-pyrrolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 58363183
• Molecular Formula: C31H37N3O5S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.25
• IUPAC Name: (4S,6R,8S,11S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(7H-pyrrolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: CCC[C@@H]1O[C@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CSc2ncnc3c2C=NC3)O1
• InChI: InChI=1S/C31H37N3O5S/c1-4-5-26-38-25-11-21-19-7-6-17-10-18(35)8-9-29(17,2)27(19)23(36)12-30(21,3)31(25,39-26)24(37)15-40-28-20-13-32-14-22(20)33-16-34-28/h8-10,13,16,19,21,23,25-27,36H,4-7,11-12,14-15H2,1-3H3/t19?,21?,23?,25-,26+,27?,29?,30?,31+/m0/s1
• InChIKey: HCMSZBQCGPFRNU-WLYNGXKNSA-N
• XLogP: 4.24
• TPSA: 110.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,6R,8S,11S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(7H-pyrrolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (4S,6R,8S,11S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(7H-pyrrolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 58363183) is (4S,6R,8S,11S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(7H-pyrrolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (4S,6R,8S,11S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(7H-pyrrolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (4S,6R,8S,11S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(7H-pyrrolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCC[C@@H]1O[C@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CSc2ncnc3c2C=NC3)O1.

What is the InChIKey of (4S,6R,8S,11S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(7H-pyrrolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is HCMSZBQCGPFRNU-WLYNGXKNSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-4-5-26-38-25-11-21-19-7-6-17-10-18(35)8-9-29(17,2)27(19)23(36)12-30(21,3)31(25,39-26)24(37)15-40-28-20-13-32-14-22(20)33-16-34-28/h8-10,13,16,19,21,23,25-27,36H,4-7,11-12,14-15H2,1-3H3/t19?,21?,23?,25-,26+,27?,29?,30?,31+/m0/s1.

What are the key properties of (4S,6R,8S,11S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(7H-pyrrolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(4S,6R,8S,11S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(7H-pyrrolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 563.72 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,8S,11S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(7H-pyrrolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 58363183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).