dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate

C46H54N6O7 — CID 169428574

About dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate

dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate (PubChem CID 169428574) has the molecular formula C46H54N6O7 and a molecular weight of 802.97 g/mol. Its IUPAC name is dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate
• PubChem CID: 169428574
• Molecular Formula: C46H54N6O7
• Molecular Weight: 802.97 g/mol
• Exact Mass: 802.41
• IUPAC Name: dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate
• SMILES: C=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)N(C)CCN(C)C)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC
• InChI: InChI=1S/C46H54N6O7/c1-12-28-25(2)34-22-39-32-16-13-31(44(55)58-10)43(45(56)59-11)46(32,5)40(50-39)24-35-27(4)30(15-18-42(54)57-9)38(49-35)23-37-29(26(3)33(48-37)21-36(28)47-34)14-17-41(53)52(8)20-19-51(6)7/h12-13,16,21-24,43,48-49H,1,14-15,17-20H2,2-11H3/b33-21-,34-22-,35-24-,36-21-,37-23-,38-23-,39-22-,40-24-/t43-,46+/m0/s1
• InChIKey: XNYGJQXNZFKLJK-ANJHILKLSA-N
• XLogP: 6.35
• TPSA: 159.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.97
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate?

The IUPAC name of dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate (CID 169428574) is dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate.

What is the SMILES notation for dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate?

The canonical SMILES for dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate is C=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)N(C)CCN(C)C)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC.

What is the InChIKey of dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate?

The InChIKey is XNYGJQXNZFKLJK-ANJHILKLSA-N. The full InChI is InChI=1S/C46H54N6O7/c1-12-28-25(2)34-22-39-32-16-13-31(44(55)58-10)43(45(56)59-11)46(32,5)40(50-39)24-35-27(4)30(15-18-42(54)57-9)38(49-35)23-37-29(26(3)33(48-37)21-36(28)47-34)14-17-41(53)52(8)20-19-51(6)7/h12-13,16,21-24,43,48-49H,1,14-15,17-20H2,2-11H3/b33-21-,34-22-,35-24-,36-21-,37-23-,38-23-,39-22-,40-24-/t43-,46+/m0/s1.

What are the key properties of dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate?

dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate has a molecular weight of 802.97 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (19R,20S)-10-[3-[2-(dimethylamino)ethyl-methylamino]-3-oxopropyl]-5-ethenyl-14-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate is sourced from PubChem (CID 169428574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).