[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate

C32H45NO7 — CID 90786910

About [2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate

[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate (PubChem CID 90786910) has the molecular formula C32H45NO7 and a molecular weight of 555.71 g/mol. Its IUPAC name is [2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate.

Molecular Properties

• Compound Name: [2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate
• PubChem CID: 90786910
• Molecular Formula: C32H45NO7
• Molecular Weight: 555.71 g/mol
• Exact Mass: 555.32
• IUPAC Name: [2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate
• SMILES: CCNCC(=O)OCC(=O)[C@H]1CCC2C3CCC4=CC(=O)C5=C(O[C@@H](C6CCCCC6)O5)[C@]4(C)C3C(O)C[C@@]21C
• InChI: InChI=1S/C32H45NO7/c1-4-33-16-26(37)38-17-25(36)22-13-12-21-20-11-10-19-14-23(34)28-29(40-30(39-28)18-8-6-5-7-9-18)32(19,3)27(20)24(35)15-31(21,22)2/h14,18,20-22,24,27,30,33,35H,4-13,15-17H2,1-3H3/t20?,21?,22-,24?,27?,30+,31+,32+/m1/s1
• InChIKey: FJBIIJDSTQYGIW-JCZVOJAHSA-N
• XLogP: 4.21
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.71
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate?

The IUPAC name of [2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate (CID 90786910) is [2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate.

What is the SMILES notation for [2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate?

The canonical SMILES for [2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate is CCNCC(=O)OCC(=O)[C@H]1CCC2C3CCC4=CC(=O)C5=C(O[C@@H](C6CCCCC6)O5)[C@]4(C)C3C(O)C[C@@]21C.

What is the InChIKey of [2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate?

The InChIKey is FJBIIJDSTQYGIW-JCZVOJAHSA-N. The full InChI is InChI=1S/C32H45NO7/c1-4-33-16-26(37)38-17-25(36)22-13-12-21-20-11-10-19-14-23(34)28-29(40-30(39-28)18-8-6-5-7-9-18)32(19,3)27(20)24(35)15-31(21,22)2/h14,18,20-22,24,27,30,33,35H,4-13,15-17H2,1-3H3/t20?,21?,22-,24?,27?,30+,31+,32+/m1/s1.

What are the key properties of [2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate?

[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate has a molecular weight of 555.71 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] 2-(ethylamino)acetate is sourced from PubChem (CID 90786910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).