[(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate

C45H50N2O6 — CID 162116915

About [(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate

[(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate (PubChem CID 162116915) has the molecular formula C45H50N2O6 and a molecular weight of 714.90 g/mol. Its IUPAC name is [(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
• PubChem CID: 162116915
• Molecular Formula: C45H50N2O6
• Molecular Weight: 714.90 g/mol
• Exact Mass: 714.37
• IUPAC Name: [(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
• SMILES: CCCCC(=O)[C@@]1(OC(=O)c2ccco2)CCC2C3CCC4=Cc5c(cnn5-c5cccc(C(=O)CCc6ccccc6)c5)C[C@]4(C)C3C(O)C[C@@]21C
• InChI: InChI=1S/C45H50N2O6/c1-4-5-16-40(50)45(53-42(51)39-15-10-23-52-39)22-21-35-34-19-18-32-25-36-31(26-43(32,2)41(34)38(49)27-44(35,45)3)28-46-47(36)33-14-9-13-30(24-33)37(48)20-17-29-11-7-6-8-12-29/h6-15,23-25,28,34-35,38,41,49H,4-5,16-22,26-27H2,1-3H3/t34?,35?,38?,41?,43-,44-,45-/m0/s1
• InChIKey: ZGWUBBPEHRKYRM-PLSIPKFUSA-N
• XLogP: 8.79
• TPSA: 111.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.90
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

The IUPAC name of [(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate (CID 162116915) is [(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate.

What is the SMILES notation for [(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

The canonical SMILES for [(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate is CCCCC(=O)[C@@]1(OC(=O)c2ccco2)CCC2C3CCC4=Cc5c(cnn5-c5cccc(C(=O)CCc6ccccc6)c5)C[C@]4(C)C3C(O)C[C@@]21C.

What is the InChIKey of [(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

The InChIKey is ZGWUBBPEHRKYRM-PLSIPKFUSA-N. The full InChI is InChI=1S/C45H50N2O6/c1-4-5-16-40(50)45(53-42(51)39-15-10-23-52-39)22-21-35-34-19-18-32-25-36-31(26-43(32,2)41(34)38(49)27-44(35,45)3)28-46-47(36)33-14-9-13-30(24-33)37(48)20-17-29-11-7-6-8-12-29/h6-15,23-25,28,34-35,38,41,49H,4-5,16-22,26-27H2,1-3H3/t34?,35?,38?,41?,43-,44-,45-/m0/s1.

What are the key properties of [(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

[(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate has a molecular weight of 714.90 g/mol, XLogP of 8.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate is sourced from PubChem (CID 162116915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).