(1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

C40H61NO10 — CID 10628616

About (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

(1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 10628616) has the molecular formula C40H61NO10 and a molecular weight of 715.92 g/mol. Its IUPAC name is (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
• PubChem CID: 10628616
• Molecular Formula: C40H61NO10
• Molecular Weight: 715.92 g/mol
• Exact Mass: 715.43
• IUPAC Name: (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
• SMILES: CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[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(=O)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
• InChI: InChI=1S/C40H61NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44)23(4)48-40/h13-14,19,21-30,32-33,35,38-40H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,38-,39-,40+/m1/s1
• InChIKey: MTSIPQMOZQDGFT-VEXHYTAESA-N
• XLogP: 5.04
• TPSA: 119.06 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.92
LogP ≤ 5	5.04
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 (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?

The IUPAC name of (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 10628616) is (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

What is the SMILES notation for (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?

The canonical SMILES for (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[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(=O)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.

What is the InChIKey of (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?

The InChIKey is MTSIPQMOZQDGFT-VEXHYTAESA-N. The full InChI is InChI=1S/C40H61NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44)23(4)48-40/h13-14,19,21-30,32-33,35,38-40H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,38-,39-,40+/m1/s1.

What are the key properties of (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?

(1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 715.92 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 10628616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).