(3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione

C42H67NO10 — CID 171356387

About (3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione

(3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione (PubChem CID 171356387) has the molecular formula C42H67NO10 and a molecular weight of 745.99 g/mol. Its IUPAC name is (3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione.

Molecular Properties

• Compound Name: (3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione
• PubChem CID: 171356387
• Molecular Formula: C42H67NO10
• Molecular Weight: 745.99 g/mol
• Exact Mass: 745.48
• IUPAC Name: (3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione
• SMILES: CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
• InChI: InChI=1S/C42H67NO10/c1-10-27-12-11-13-28(52-37-17-16-35(43(5)6)24(3)49-37)18-23(2)38(45)34-21-32-30(33(34)22-36(44)51-27)15-14-26-19-29(20-31(26)32)53-42-41(48-9)40(47-8)39(46-7)25(4)50-42/h14-15,21,23-33,35,37,39-42H,10-13,16-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28+,29-,30-,31-,32-,33+,35+,37+,39+,40-,41-,42+/m1/s1
• InChIKey: AAYLYANHAYINPZ-HNAZTOKOSA-N
• XLogP: 5.88
• TPSA: 111.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.99
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione?

The IUPAC name of (3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione (CID 171356387) is (3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione.

What is the SMILES notation for (3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione?

The canonical SMILES for (3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione is CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.

What is the InChIKey of (3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione?

The InChIKey is AAYLYANHAYINPZ-HNAZTOKOSA-N. The full InChI is InChI=1S/C42H67NO10/c1-10-27-12-11-13-28(52-37-17-16-35(43(5)6)24(3)49-37)18-23(2)38(45)34-21-32-30(33(34)22-36(44)51-27)15-14-26-19-29(20-31(26)32)53-42-41(48-9)40(47-8)39(46-7)25(4)50-42/h14-15,21,23-33,35,37,39-42H,10-13,16-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28+,29-,30-,31-,32-,33+,35+,37+,39+,40-,41-,42+/m1/s1.

What are the key properties of (3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione?

(3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione has a molecular weight of 745.99 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione is sourced from PubChem (CID 171356387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).