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

C39H60N2O7S — CID 58311006

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

(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione (PubChem CID 58311006) has the molecular formula C39H60N2O7S and a molecular weight of 700.98 g/mol. Its IUPAC name is (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-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)-17,17-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione
• PubChem CID: 58311006
• Molecular Formula: C39H60N2O7S
• Molecular Weight: 700.98 g/mol
• Exact Mass: 700.41
• IUPAC Name: (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione
• SMILES: CN1CC[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/C39H60N2O7S/c1-38(2)30-25-41-35(34(30)38)31(43)23-27(36(45)32(44)21-26-15-16-26)13-9-6-4-5-7-10-14-28(37(41)46)22-29(42)24-39(18-11-8-12-19-39)33-17-20-40(3)49(33,47)48/h26-28,30,33-35H,4-25H2,1-3H3/t27-,28-,30+,33+,34+,35-/m1/s1
• InChIKey: PVBDCIAFZNISGQ-UHBRATLMSA-N
• XLogP: 6.07
• TPSA: 125.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.98
LogP ≤ 5	6.07
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)-17,17-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-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)-17,17-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione (CID 58311006) is (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-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)-17,17-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-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)-17,17-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione is CN1CC[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)-17,17-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione?

The InChIKey is PVBDCIAFZNISGQ-UHBRATLMSA-N. The full InChI is InChI=1S/C39H60N2O7S/c1-38(2)30-25-41-35(34(30)38)31(43)23-27(36(45)32(44)21-26-15-16-26)13-9-6-4-5-7-10-14-28(37(41)46)22-29(42)24-39(18-11-8-12-19-39)33-17-20-40(3)49(33,47)48/h26-28,30,33-35H,4-25H2,1-3H3/t27-,28-,30+,33+,34+,35-/m1/s1.

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

(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione has a molecular weight of 700.98 g/mol, XLogP of 6.07, 9 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)-17,17-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione is sourced from PubChem (CID 58311006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).