(4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C31H37N3O5S — CID 158615379

IUPAC(4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CSc2nc3ncccc3[nH]2)O1
InChIInChI=1S/C31H37N3O5S/c1-4-6-25-38-24-14-20-19-9-8-17-13-18(35)10-11-29(17,2)26(19)22(36)15-30(20,3)31(24,39-25)23(37)16-40-28-33-21-7-5-12-32-27(21)34-28/h5,7,10-13,19-20,22,24-26,36H,4,6,8-9,14-16H2,1-3H3,(H,32,33,34)/t19?,20?,22?,24-,25?,26?,29?,30?,31-/m1/s1
InChIKeyIZOMJQKYXPHTGI-MHPZCZRCSA-N
MW563.72 g/mol
LogP4.79
Rot. Bonds6

About (4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 158615379) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is (4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID158615379
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Name(4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CSc2nc3ncccc3[nH]2)O1
InChIInChI=1S/C31H37N3O5S/c1-4-6-25-38-24-14-20-19-9-8-17-13-18(35)10-11-29(17,2)26(19)22(36)15-30(20,3)31(24,39-25)23(37)16-40-28-33-21-7-5-12-32-27(21)34-28/h5,7,10-13,19-20,22,24-26,36H,4,6,8-9,14-16H2,1-3H3,(H,32,33,34)/t19?,20?,22?,24-,25?,26?,29?,30?,31-/m1/s1
InChIKeyIZOMJQKYXPHTGI-MHPZCZRCSA-N
XLogP4.79
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 158615379) is (4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CSc2nc3ncccc3[nH]2)O1.
What is the InChIKey of (4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is IZOMJQKYXPHTGI-MHPZCZRCSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-4-6-25-38-24-14-20-19-9-8-17-13-18(35)10-11-29(17,2)26(19)22(36)15-30(20,3)31(24,39-25)23(37)16-40-28-33-21-7-5-12-32-27(21)34-28/h5,7,10-13,19-20,22,24-26,36H,4,6,8-9,14-16H2,1-3H3,(H,32,33,34)/t19?,20?,22?,24-,25?,26?,29?,30?,31-/m1/s1.
What are the key properties of (4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-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 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 158615379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).