(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-(propan-2-ylamino)-7-[(2R,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

C44H74N2O10 — CID 159514062

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-(propan-2-ylamino)-7-[(2R,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-(propan-2-ylamino)-7-[(2R,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 159514062) has the molecular formula C44H74N2O10 and a molecular weight of 791.08 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-(propan-2-ylamino)-7-[(2R,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-(propan-2-ylamino)-7-[(2R,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: 159514062
• Molecular Formula: C44H74N2O10
• Molecular Weight: 791.08 g/mol
• Exact Mass: 790.53
• 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-(propan-2-ylamino)-7-[(2R,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)C)[C@@H]4C[C@@H](O[C@@H]5OC(C)[C@H](OC)C(OC)C5OC)C[C@@H]34)[C@@H]2CC(=O)O1
• InChI: InChI=1S/C44H74N2O10/c1-12-27-14-13-15-37(56-39-17-16-36(46(7)8)25(5)52-39)24(4)40(48)34-20-30-29-18-28(55-44-43(51-11)42(50-10)41(49-9)26(6)53-44)19-33(29)35(45-23(2)3)21-31(30)32(34)22-38(47)54-27/h20,23-33,35-37,39,41-45H,12-19,21-22H2,1-11H3/t24-,25?,26?,27+,28+,29+,30+,31-,32+,33-,35-,36+,37+,39+,41+,42?,43?,44+/m1/s1
• InChIKey: MAYMRRWKADNRDZ-YWLMDZJYSA-N
• XLogP: 5.69
• TPSA: 123.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.08
LogP ≤ 5	5.69
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-(propan-2-ylamino)-7-[(2R,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-(propan-2-ylamino)-7-[(2R,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 159514062) 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-(propan-2-ylamino)-7-[(2R,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-(propan-2-ylamino)-7-[(2R,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-(propan-2-ylamino)-7-[(2R,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)C)[C@@H]4C[C@@H](O[C@@H]5OC(C)[C@H](OC)C(OC)C5OC)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-(propan-2-ylamino)-7-[(2R,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 MAYMRRWKADNRDZ-YWLMDZJYSA-N. The full InChI is InChI=1S/C44H74N2O10/c1-12-27-14-13-15-37(56-39-17-16-36(46(7)8)25(5)52-39)24(4)40(48)34-20-30-29-18-28(55-44-43(51-11)42(50-10)41(49-9)26(6)53-44)19-33(29)35(45-23(2)3)21-31(30)32(34)22-38(47)54-27/h20,23-33,35-37,39,41-45H,12-19,21-22H2,1-11H3/t24-,25?,26?,27+,28+,29+,30+,31-,32+,33-,35-,36+,37+,39+,41+,42?,43?,44+/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-(propan-2-ylamino)-7-[(2R,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-(propan-2-ylamino)-7-[(2R,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 791.08 g/mol, XLogP of 5.69, 11 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-(propan-2-ylamino)-7-[(2R,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 159514062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).