(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione

C40H62N2O7S — CID 58311186

About (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione

(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione (PubChem CID 58311186) has the molecular formula C40H62N2O7S and a molecular weight of 715.01 g/mol. Its IUPAC name is (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione.

Molecular Properties

• Compound Name: (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione
• PubChem CID: 58311186
• Molecular Formula: C40H62N2O7S
• Molecular Weight: 715.01 g/mol
• Exact Mass: 714.43
• IUPAC Name: (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione
• SMILES: CCN1CC[C@H](C2(CC(=O)C[C@H]3CCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)S1(=O)=O
• InChI: InChI=1S/C40H62N2O7S/c1-4-41-21-18-34(50(41,48)49)40(19-12-9-13-20-40)25-30(43)23-29-15-11-8-6-5-7-10-14-28(37(46)33(45)22-27-16-17-27)24-32(44)36-35-31(39(35,2)3)26-42(36)38(29)47/h27-29,31,34-36H,4-26H2,1-3H3/t28-,29-,31+,34-,35+,36-/m1/s1
• InChIKey: VOAXPUGOJRLLPR-ZRHGEGOUSA-N
• XLogP: 6.46
• TPSA: 125.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.01
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione?

The IUPAC name of (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione (CID 58311186) is (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione.

What is the SMILES notation for (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione?

The canonical SMILES for (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione is CCN1CC[C@H](C2(CC(=O)C[C@H]3CCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)S1(=O)=O.

What is the InChIKey of (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione?

The InChIKey is VOAXPUGOJRLLPR-ZRHGEGOUSA-N. The full InChI is InChI=1S/C40H62N2O7S/c1-4-41-21-18-34(50(41,48)49)40(19-12-9-13-20-40)25-30(43)23-29-15-11-8-6-5-7-10-14-28(37(46)33(45)22-27-16-17-27)24-32(44)36-35-31(39(35,2)3)26-42(36)38(29)47/h27-29,31,34-36H,4-26H2,1-3H3/t28-,29-,31+,34-,35+,36-/m1/s1.

What are the key properties of (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione?

(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione has a molecular weight of 715.01 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione is sourced from PubChem (CID 58311186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).