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

C41H67NO10 — CID 53327309

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

(1S,2R,5R,7R,9R,10S,14R,15S,19S)-15-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2S,3S,4R,5S,6R)-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 53327309) has the molecular formula C41H67NO10 and a molecular weight of 733.98 g/mol. Its IUPAC name is (1S,2R,5R,7R,9R,10S,14R,15S,19S)-15-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2S,3S,4R,5S,6R)-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: (1S,2R,5R,7R,9R,10S,14R,15S,19S)-15-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2S,3S,4R,5S,6R)-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: 53327309
• Molecular Formula: C41H67NO10
• Molecular Weight: 733.98 g/mol
• Exact Mass: 733.48
• IUPAC Name: (1S,2R,5R,7R,9R,10S,14R,15S,19S)-15-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2S,3S,4R,5S,6R)-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@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]4C[C@H](O[C@H]5O[C@H](C)[C@H](OC)[C@@H](OC)[C@@H]5OC)C[C@H]4CC[C@H]3[C@@H]2CC(=O)O1
• InChI: InChI=1S/C41H67NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h20,22-31,33-34,36,38-41H,10-19,21H2,1-9H3/t22-,23+,24-,25-,26+,27-,28-,29-,30-,31+,33+,34+,36-,38+,39-,40+,41-/m1/s1
• InChIKey: PHFMXGGISUUEAE-FIWATKFZSA-N
• XLogP: 5.71
• TPSA: 111.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.98
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,9R,10S,14R,15S,19S)-15-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2S,3S,4R,5S,6R)-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 (1S,2R,5R,7R,9R,10S,14R,15S,19S)-15-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2S,3S,4R,5S,6R)-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 53327309) is (1S,2R,5R,7R,9R,10S,14R,15S,19S)-15-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2S,3S,4R,5S,6R)-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 (1S,2R,5R,7R,9R,10S,14R,15S,19S)-15-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2S,3S,4R,5S,6R)-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 (1S,2R,5R,7R,9R,10S,14R,15S,19S)-15-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2S,3S,4R,5S,6R)-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@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]4C[C@H](O[C@H]5O[C@H](C)[C@H](OC)[C@@H](OC)[C@@H]5OC)C[C@H]4CC[C@H]3[C@@H]2CC(=O)O1.

What is the InChIKey of (1S,2R,5R,7R,9R,10S,14R,15S,19S)-15-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2S,3S,4R,5S,6R)-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 PHFMXGGISUUEAE-FIWATKFZSA-N. The full InChI is InChI=1S/C41H67NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h20,22-31,33-34,36,38-41H,10-19,21H2,1-9H3/t22-,23+,24-,25-,26+,27-,28-,29-,30-,31+,33+,34+,36-,38+,39-,40+,41-/m1/s1.

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

(1S,2R,5R,7R,9R,10S,14R,15S,19S)-15-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2S,3S,4R,5S,6R)-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 733.98 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,9R,10S,14R,15S,19S)-15-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2S,3S,4R,5S,6R)-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 53327309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).