(1S,2R,3S,5R,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,21-dioxapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione

C41H65NO11 — CID 140924136

About (1S,2R,3S,5R,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,21-dioxapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione

(1S,2R,3S,5R,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,21-dioxapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione (PubChem CID 140924136) has the molecular formula C41H65NO11 and a molecular weight of 747.97 g/mol. Its IUPAC name is (1S,2R,3S,5R,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,21-dioxapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione.

Molecular Properties

• Compound Name: (1S,2R,3S,5R,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,21-dioxapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione
• PubChem CID: 140924136
• Molecular Formula: C41H65NO11
• Molecular Weight: 747.97 g/mol
• Exact Mass: 747.46
• IUPAC Name: (1S,2R,3S,5R,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,21-dioxapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione
• SMILES: CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)C(C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]4[C@H]4O[C@H]4[C@H]3[C@@H]2CC(=O)O1
• InChI: InChI=1S/C41H65NO11/c1-10-23-12-11-13-31(52-33-15-14-30(42(5)6)21(3)48-33)20(2)35(44)28-18-26-25-16-24(51-41-40(47-9)39(46-8)36(45-7)22(4)49-41)17-29(25)37-38(53-37)34(26)27(28)19-32(43)50-23/h18,20-27,29-31,33-34,36-41H,10-17,19H2,1-9H3/t20-,21?,22?,23+,24+,25+,26+,27-,29-,30+,31+,33+,34-,36+,37-,38+,39?,40+,41+/m1/s1
• InChIKey: ARPYPRSOQXVUGH-FEKZIRMTSA-N
• XLogP: 4.70
• TPSA: 123.75 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.97
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,21-dioxapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione?

The IUPAC name of (1S,2R,3S,5R,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,21-dioxapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione (CID 140924136) is (1S,2R,3S,5R,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,21-dioxapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione.

What is the SMILES notation for (1S,2R,3S,5R,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,21-dioxapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione?

The canonical SMILES for (1S,2R,3S,5R,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,21-dioxapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione is CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)C(C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]4[C@H]4O[C@H]4[C@H]3[C@@H]2CC(=O)O1.

What is the InChIKey of (1S,2R,3S,5R,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,21-dioxapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione?

The InChIKey is ARPYPRSOQXVUGH-FEKZIRMTSA-N. The full InChI is InChI=1S/C41H65NO11/c1-10-23-12-11-13-31(52-33-15-14-30(42(5)6)21(3)48-33)20(2)35(44)28-18-26-25-16-24(51-41-40(47-9)39(46-8)36(45-7)22(4)49-41)17-29(25)37-38(53-37)34(26)27(28)19-32(43)50-23/h18,20-27,29-31,33-34,36-41H,10-17,19H2,1-9H3/t20-,21?,22?,23+,24+,25+,26+,27-,29-,30+,31+,33+,34-,36+,37-,38+,39?,40+,41+/m1/s1.

What are the key properties of (1S,2R,3S,5R,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,21-dioxapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione?

(1S,2R,3S,5R,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,21-dioxapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione has a molecular weight of 747.97 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,5R,6R,8S,10S,11R,15R,16S,20S)-16-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-20-ethyl-15-methyl-8-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,21-dioxapentacyclo[11.10.0.02,11.03,5.06,10]tricos-12-ene-14,22-dione is sourced from PubChem (CID 140924136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).