methyl 3-[(19R,20R,24R)-22-[4-(1,3-dithiolan-2-yl)phenyl]-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-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

C49H49N5O6S2 — CID 102528149

About methyl 3-[(19R,20R,24R)-22-[4-(1,3-dithiolan-2-yl)phenyl]-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-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)-22-[4-(1,3-dithiolan-2-yl)phenyl]-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-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 102528149) has the molecular formula C49H49N5O6S2 and a molecular weight of 868.09 g/mol. Its IUPAC name is methyl 3-[(19R,20R,24R)-22-[4-(1,3-dithiolan-2-yl)phenyl]-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-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)-22-[4-(1,3-dithiolan-2-yl)phenyl]-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-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: 102528149
• Molecular Formula: C49H49N5O6S2
• Molecular Weight: 868.09 g/mol
• Exact Mass: 867.31
• IUPAC Name: methyl 3-[(19R,20R,24R)-22-[4-(1,3-dithiolan-2-yl)phenyl]-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-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(c3ccc(C4SCCS4)cc3)C(=O)[C@H]21
• InChI: InChI=1S/C49H49N5O6S2/c1-8-30-25(2)36-22-41-34-16-13-33-45(47(58)54(46(33)57)29-11-9-28(10-12-29)48-61-19-20-62-48)49(34,5)42(53-41)24-37-27(4)32(15-18-44(56)60-7)40(52-37)23-39-31(14-17-43(55)59-6)26(3)35(51-39)21-38(30)50-36/h8-12,16,21-24,33,45,48,50,52H,1,13-15,17-20H2,2-7H3/b35-21+,36-22-,37-24+,38-21-,39-23+,40-23-,41-22-,42-24+/t33-,45+,49-/m1/s1
• InChIKey: VRXZRMCCCJGRLZ-ZMGSYQOBSA-N
• XLogP: 9.59
• TPSA: 147.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.09
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-22-[4-(1,3-dithiolan-2-yl)phenyl]-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-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)-22-[4-(1,3-dithiolan-2-yl)phenyl]-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-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 102528149) is methyl 3-[(19R,20R,24R)-22-[4-(1,3-dithiolan-2-yl)phenyl]-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-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)-22-[4-(1,3-dithiolan-2-yl)phenyl]-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-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)-22-[4-(1,3-dithiolan-2-yl)phenyl]-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-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(c3ccc(C4SCCS4)cc3)C(=O)[C@H]21.

What is the InChIKey of methyl 3-[(19R,20R,24R)-22-[4-(1,3-dithiolan-2-yl)phenyl]-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-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 VRXZRMCCCJGRLZ-ZMGSYQOBSA-N. The full InChI is InChI=1S/C49H49N5O6S2/c1-8-30-25(2)36-22-41-34-16-13-33-45(47(58)54(46(33)57)29-11-9-28(10-12-29)48-61-19-20-62-48)49(34,5)42(53-41)24-37-27(4)32(15-18-44(56)60-7)40(52-37)23-39-31(14-17-43(55)59-6)26(3)35(51-39)21-38(30)50-36/h8-12,16,21-24,33,45,48,50,52H,1,13-15,17-20H2,2-7H3/b35-21+,36-22-,37-24+,38-21-,39-23+,40-23-,41-22-,42-24+/t33-,45+,49-/m1/s1.

What are the key properties of methyl 3-[(19R,20R,24R)-22-[4-(1,3-dithiolan-2-yl)phenyl]-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-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)-22-[4-(1,3-dithiolan-2-yl)phenyl]-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-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 868.09 g/mol, XLogP of 9.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(19R,20R,24R)-22-[4-(1,3-dithiolan-2-yl)phenyl]-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,23-dioxo-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 102528149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).