(19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(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-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid

C41H44N4O8 — CID 177427266

About (19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(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-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid

(19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(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-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid (PubChem CID 177427266) has the molecular formula C41H44N4O8 and a molecular weight of 720.82 g/mol. Its IUPAC name is (19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(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-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid.

Molecular Properties

• Compound Name: (19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(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-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid
• PubChem CID: 177427266
• Molecular Formula: C41H44N4O8
• Molecular Weight: 720.82 g/mol
• Exact Mass: 720.32
• IUPAC Name: (19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(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-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid
• SMILES: C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)[C@@]1(C)C3=CC[C@@H](C(=O)O)[C@H]1C(=O)OC
• InChI: InChI=1S/C41H44N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(48)49)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(47)52-7)33(44-30)18-32-24(11-14-36(46)51-6)21(3)28(43-32)16-31(23)42-29/h9,13,16-19,26,38,42-43H,1,10-12,14-15H2,2-8H3,(H,48,49)/b28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-/t26-,38+,41-/m1/s1
• InChIKey: CPTVUQCTSSQUIZ-DKYZTLIMSA-N
• XLogP: 6.80
• TPSA: 173.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.82
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(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-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid?

The IUPAC name of (19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(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-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid (CID 177427266) is (19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(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-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid.

What is the SMILES notation for (19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(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-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid?

The canonical SMILES for (19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(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-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid is C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)[C@@]1(C)C3=CC[C@@H](C(=O)O)[C@H]1C(=O)OC.

What is the InChIKey of (19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(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-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid?

The InChIKey is CPTVUQCTSSQUIZ-DKYZTLIMSA-N. The full InChI is InChI=1S/C41H44N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(48)49)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(47)52-7)33(44-30)18-32-24(11-14-36(46)51-6)21(3)28(43-32)16-31(23)42-29/h9,13,16-19,26,38,42-43H,1,10-12,14-15H2,2-8H3,(H,48,49)/b28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-/t26-,38+,41-/m1/s1.

What are the key properties of (19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(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-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid?

(19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(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-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid has a molecular weight of 720.82 g/mol, XLogP of 6.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(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-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid is sourced from PubChem (CID 177427266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).