(1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione

C42H63N5O11 — CID 135773355

About (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione

(1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione (PubChem CID 135773355) has the molecular formula C42H63N5O11 and a molecular weight of 813.99 g/mol. Its IUPAC name is (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione.

Molecular Properties

• Compound Name: (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione
• PubChem CID: 135773355
• Molecular Formula: C42H63N5O11
• Molecular Weight: 813.99 g/mol
• Exact Mass: 813.45
• IUPAC Name: (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C3=N/C(=O)C(C/C=C/c4cccc(N)n4)O/N=C(\CO[C@@H]([C@@H]3C)[C@]1(C)O)CO2
• InChI: InChI=1S/C42H63N5O11/c1-11-31-42(8,52)37-24(4)33-22(2)19-41(7,36(25(5)34(48)26(6)39(51)56-31)57-40-35(49)29(47(9)10)18-23(3)55-40)54-21-28(20-53-37)46-58-30(38(50)45-33)16-12-14-27-15-13-17-32(43)44-27/h12-15,17,22-26,29-31,35-37,40,49,52H,11,16,18-21H2,1-10H3,(H2,43,44)/b14-12+,45-33+,46-28+/t22-,23-,24-,25+,26-,29+,30?,31-,35-,36-,37+,40+,41-,42-/m1/s1
• InChIKey: RNOFAOQHWNZRHX-GYRMRIDDSA-N
• XLogP: 3.36
• TPSA: 213.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.99
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione?

The IUPAC name of (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione (CID 135773355) is (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione.

What is the SMILES notation for (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione?

The canonical SMILES for (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C3=N/C(=O)C(C/C=C/c4cccc(N)n4)O/N=C(\CO[C@@H]([C@@H]3C)[C@]1(C)O)CO2.

What is the InChIKey of (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione?

The InChIKey is RNOFAOQHWNZRHX-GYRMRIDDSA-N. The full InChI is InChI=1S/C42H63N5O11/c1-11-31-42(8,52)37-24(4)33-22(2)19-41(7,36(25(5)34(48)26(6)39(51)56-31)57-40-35(49)29(47(9)10)18-23(3)55-40)54-21-28(20-53-37)46-58-30(38(50)45-33)16-12-14-27-15-13-17-32(43)44-27/h12-15,17,22-26,29-31,35-37,40,49,52H,11,16,18-21H2,1-10H3,(H2,43,44)/b14-12+,45-33+,46-28+/t22-,23-,24-,25+,26-,29+,30?,31-,35-,36-,37+,40+,41-,42-/m1/s1.

What are the key properties of (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione?

(1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione has a molecular weight of 813.99 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione is sourced from PubChem (CID 135773355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).