(3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

C40H59NO7 — CID 58311334

IUPAC(3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](CC(=O)C[C@H](C(=O)C2CC2)C2CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C40H59NO7/c1-4-5-17-33(43)38(46)28-16-10-7-6-8-13-20-48-25-29(39(47)41-24-32-35(40(32,2)3)36(41)34(44)22-28)21-30(42)23-31(37(45)27-18-19-27)26-14-11-9-12-15-26/h4,26-29,31-32,35-36H,1,5-25H2,2-3H3/t28-,29+,31+,32+,35+,36-/m1/s1
InChIKeyXPSNHOCJDCUEOJ-HGXOBLRKSA-N
MW665.91 g/mol
LogP6.66
Rot. Bonds12

About (3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

(3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311334) has the molecular formula C40H59NO7 and a molecular weight of 665.91 g/mol. Its IUPAC name is (3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

Compound Name(3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
PubChem CID58311334
Molecular FormulaC40H59NO7
Molecular Weight665.91 g/mol
Exact Mass665.43
IUPAC Name(3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](CC(=O)C[C@H](C(=O)C2CC2)C2CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C40H59NO7/c1-4-5-17-33(43)38(46)28-16-10-7-6-8-13-20-48-25-29(39(47)41-24-32-35(40(32,2)3)36(41)34(44)22-28)21-30(42)23-31(37(45)27-18-19-27)26-14-11-9-12-15-26/h4,26-29,31-32,35-36H,1,5-25H2,2-3H3/t28-,29+,31+,32+,35+,36-/m1/s1
InChIKeyXPSNHOCJDCUEOJ-HGXOBLRKSA-N
XLogP6.66
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.91
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The IUPAC name of (3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311334) is (3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.
What is the SMILES notation for (3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The canonical SMILES for (3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is C=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](CC(=O)C[C@H](C(=O)C2CC2)C2CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of (3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The InChIKey is XPSNHOCJDCUEOJ-HGXOBLRKSA-N. The full InChI is InChI=1S/C40H59NO7/c1-4-5-17-33(43)38(46)28-16-10-7-6-8-13-20-48-25-29(39(47)41-24-32-35(40(32,2)3)36(41)34(44)22-28)21-30(42)23-31(37(45)27-18-19-27)26-14-11-9-12-15-26/h4,26-29,31-32,35-36H,1,5-25H2,2-3H3/t28-,29+,31+,32+,35+,36-/m1/s1.
What are the key properties of (3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
(3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 665.91 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,13R,16S,17R,19S)-3-[(4S)-4-cyclohexyl-5-cyclopropyl-2,5-dioxopentyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).