(7R,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(7R,14R,15S,19S)-19-butyl-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione

C86H138N2O20 — CID 159776508

About (7R,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(7R,14R,15S,19S)-19-butyl-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione

(7R,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(7R,14R,15S,19S)-19-butyl-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione (PubChem CID 159776508) has the molecular formula C86H138N2O20 and a molecular weight of 1520.04 g/mol. Its IUPAC name is (7R,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(7R,14R,15S,19S)-19-butyl-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione.

Molecular Properties

• Compound Name: (7R,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(7R,14R,15S,19S)-19-butyl-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione
• PubChem CID: 159776508
• Molecular Formula: C86H138N2O20
• Molecular Weight: 1520.04 g/mol
• Exact Mass: 1518.98
• IUPAC Name: (7R,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(7R,14R,15S,19S)-19-butyl-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione
• SMILES: CC/C=C/[C@H]1CCC[C@H](OC2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=CC3C(C=CC4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)CC43)C2CC(=O)O1.CCCC[C@H]1CCC[C@H](OC2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=CC3C4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)CC4CCC3C2CC(=O)O1
• InChI: InChI=1S/C43H71NO10.C43H67NO10/c2*1-10-11-13-28-14-12-15-36(54-38-19-18-35(44(5)6)25(3)50-38)24(2)39(46)34-22-32-30(33(34)23-37(45)52-28)17-16-27-20-29(21-31(27)32)53-43-42(49-9)41(48-8)40(47-7)26(4)51-43/h22,24-33,35-36,38,40-43H,10-21,23H2,1-9H3;11,13,16-17,22,24-33,35-36,38,40-43H,10,12,14-15,18-21,23H2,1-9H3/b;13-11+/t2*24-,25-,26+,27?,28+,29-,30?,31?,32?,33?,35+,36+,38?,40+,41-,42-,43+/m11/s1
• InChIKey: NGUULJNUCVMOOK-OEVMMKPUSA-N
• XLogP: 12.54
• TPSA: 222.44 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1520.04
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(7R,14R,15S,19S)-19-butyl-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione?

The IUPAC name of (7R,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(7R,14R,15S,19S)-19-butyl-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione (CID 159776508) is (7R,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(7R,14R,15S,19S)-19-butyl-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione.

What is the SMILES notation for (7R,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(7R,14R,15S,19S)-19-butyl-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione?

The canonical SMILES for (7R,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(7R,14R,15S,19S)-19-butyl-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione is CC/C=C/[C@H]1CCC[C@H](OC2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=CC3C(C=CC4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)CC43)C2CC(=O)O1.CCCC[C@H]1CCC[C@H](OC2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=CC3C4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)CC4CCC3C2CC(=O)O1.

What is the InChIKey of (7R,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(7R,14R,15S,19S)-19-butyl-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione?

The InChIKey is NGUULJNUCVMOOK-OEVMMKPUSA-N. The full InChI is InChI=1S/C43H71NO10.C43H67NO10/c2*1-10-11-13-28-14-12-15-36(54-38-19-18-35(44(5)6)25(3)50-38)24(2)39(46)34-22-32-30(33(34)23-37(45)52-28)17-16-27-20-29(21-31(27)32)53-43-42(49-9)41(48-8)40(47-7)26(4)51-43/h22,24-33,35-36,38,40-43H,10-21,23H2,1-9H3;11,13,16-17,22,24-33,35-36,38,40-43H,10,12,14-15,18-21,23H2,1-9H3/b;13-11+/t2*24-,25-,26+,27?,28+,29-,30?,31?,32?,33?,35+,36+,38?,40+,41-,42-,43+/m11/s1.

What are the key properties of (7R,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(7R,14R,15S,19S)-19-butyl-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione?

(7R,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(7R,14R,15S,19S)-19-butyl-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione has a molecular weight of 1520.04 g/mol, XLogP of 12.54, 21 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;(7R,14R,15S,19S)-19-butyl-15-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione is sourced from PubChem (CID 159776508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).