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

C42H70N2O10 — CID 149361801

About (1S,2R,4R,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-(methylamino)-7-[(2R,3S,5S)-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,4R,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-(methylamino)-7-[(2R,3S,5S)-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 149361801) has the molecular formula C42H70N2O10 and a molecular weight of 763.03 g/mol. Its IUPAC name is (1S,2R,4R,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-(methylamino)-7-[(2R,3S,5S)-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,4R,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-(methylamino)-7-[(2R,3S,5S)-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: 149361801
• Molecular Formula: C42H70N2O10
• Molecular Weight: 763.03 g/mol
• Exact Mass: 762.50
• IUPAC Name: (1S,2R,4R,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-(methylamino)-7-[(2R,3S,5S)-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(C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C[C@@H](NC)[C@@H]4C[C@@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
• InChI: InChI=1S/C42H70N2O10/c1-11-25-13-12-14-35(54-37-16-15-34(44(6)7)23(3)50-37)22(2)38(46)32-19-28-27-17-26(53-42-41(49-10)40(48-9)39(47-8)24(4)51-42)18-31(27)33(43-5)20-29(28)30(32)21-36(45)52-25/h19,22-31,33-35,37,39-43H,11-18,20-21H2,1-10H3/t22-,23?,24?,25+,26+,27+,28+,29-,30+,31-,33-,34+,35+,37+,39+,40?,41+,42+/m1/s1
• InChIKey: YIBAABNSENEOFF-HHKFKBEZSA-N
• XLogP: 4.91
• TPSA: 123.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.03
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-(methylamino)-7-[(2R,3S,5S)-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,4R,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-(methylamino)-7-[(2R,3S,5S)-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 149361801) is (1S,2R,4R,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-(methylamino)-7-[(2R,3S,5S)-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,4R,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-(methylamino)-7-[(2R,3S,5S)-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,4R,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-(methylamino)-7-[(2R,3S,5S)-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(C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C[C@@H](NC)[C@@H]4C[C@@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.

What is the InChIKey of (1S,2R,4R,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-(methylamino)-7-[(2R,3S,5S)-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 YIBAABNSENEOFF-HHKFKBEZSA-N. The full InChI is InChI=1S/C42H70N2O10/c1-11-25-13-12-14-35(54-37-16-15-34(44(6)7)23(3)50-37)22(2)38(46)32-19-28-27-17-26(53-42-41(49-10)40(48-9)39(47-8)24(4)51-42)18-31(27)33(43-5)20-29(28)30(32)21-36(45)52-25/h19,22-31,33-35,37,39-43H,11-18,20-21H2,1-10H3/t22-,23?,24?,25+,26+,27+,28+,29-,30+,31-,33-,34+,35+,37+,39+,40?,41+,42+/m1/s1.

What are the key properties of (1S,2R,4R,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-(methylamino)-7-[(2R,3S,5S)-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,4R,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-(methylamino)-7-[(2R,3S,5S)-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 763.03 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-(methylamino)-7-[(2R,3S,5S)-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 149361801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).