methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate

C46H45N5O6 — CID 56653197

About methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate

methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate (PubChem CID 56653197) has the molecular formula C46H45N5O6 and a molecular weight of 763.89 g/mol. Its IUPAC name is methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate
• PubChem CID: 56653197
• Molecular Formula: C46H45N5O6
• Molecular Weight: 763.89 g/mol
• Exact Mass: 763.34
• IUPAC Name: methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate
• SMILES: C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
• InChI: InChI=1S/C46H45N5O6/c1-8-28-24(2)34-21-39-32-17-14-31-43(45(55)51(44(31)54)27-12-10-9-11-13-27)46(32,5)40(50-39)23-35-26(4)30(16-19-42(53)57-7)38(49-35)22-37-29(15-18-41(52)56-6)25(3)33(48-37)20-36(28)47-34/h8-13,17,20-23,31,43,47,49H,1,14-16,18-19H2,2-7H3/b33-20+,34-21-,35-23+,36-20-,37-22+,38-22-,39-21-,40-23+/t31-,43+,46-/m1/s1
• InChIKey: RVVFUMZYJOGJTD-KRCHWSOWSA-N
• XLogP: 8.11
• TPSA: 147.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.89
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate?

The IUPAC name of methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate (CID 56653197) is methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate.

What is the SMILES notation for methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate?

The canonical SMILES for methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate is C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.

What is the InChIKey of methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate?

The InChIKey is RVVFUMZYJOGJTD-KRCHWSOWSA-N. The full InChI is InChI=1S/C46H45N5O6/c1-8-28-24(2)34-21-39-32-17-14-31-43(45(55)51(44(31)54)27-12-10-9-11-13-27)46(32,5)40(50-39)23-35-26(4)30(16-19-42(53)57-7)38(49-35)22-37-29(15-18-41(52)56-6)25(3)33(48-37)20-36(28)47-34/h8-13,17,20-23,31,43,47,49H,1,14-16,18-19H2,2-7H3/b33-20+,34-21-,35-23+,36-20-,37-22+,38-22-,39-21-,40-23+/t31-,43+,46-/m1/s1.

What are the key properties of methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate?

methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate has a molecular weight of 763.89 g/mol, XLogP of 8.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(19R,20R,24R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-22-phenyl-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate is sourced from PubChem (CID 56653197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).