(2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione

C43H69N3O12 — CID 89243650

About (2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione

(2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione (PubChem CID 89243650) has the molecular formula C43H69N3O12 and a molecular weight of 820.03 g/mol. Its IUPAC name is (2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione.

Molecular Properties

• Compound Name: (2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione
• PubChem CID: 89243650
• Molecular Formula: C43H69N3O12
• Molecular Weight: 820.03 g/mol
• Exact Mass: 819.49
• IUPAC Name: (2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione
• SMILES: C#CCCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N4CCN=C([C@@H]5CO[C@]2(C)C5)[C@H](C)[C@@H]43)[C@@H]1O
• InChI: InChI=1S/C43H69N3O12/c1-13-15-17-45(11)29-19-23(3)53-39(33(29)47)57-37-25(5)34(56-31-21-41(8,51-12)36(48)27(7)54-31)26(6)38(49)55-30(14-2)43(10)35-24(4)32(28-20-42(37,9)52-22-28)44-16-18-46(35)40(50)58-43/h1,23-31,33-37,39,47-48H,14-22H2,2-12H3/t23-,24+,25+,26-,27+,28+,29+,30-,31+,33-,34+,35-,36+,37-,39+,41-,42-,43-/m1/s1
• InChIKey: FKIZNWBMPFBTMQ-SSMBQBJZSA-N
• XLogP: 3.55
• TPSA: 167.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.03
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione?

The IUPAC name of (2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione (CID 89243650) is (2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione.

What is the SMILES notation for (2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione?

The canonical SMILES for (2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione is C#CCCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N4CCN=C([C@@H]5CO[C@]2(C)C5)[C@H](C)[C@@H]43)[C@@H]1O.

What is the InChIKey of (2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione?

The InChIKey is FKIZNWBMPFBTMQ-SSMBQBJZSA-N. The full InChI is InChI=1S/C43H69N3O12/c1-13-15-17-45(11)29-19-23(3)53-39(33(29)47)57-37-25(5)34(56-31-21-41(8,51-12)36(48)27(7)54-31)26(6)38(49)55-30(14-2)43(10)35-24(4)32(28-20-42(37,9)52-22-28)44-16-18-46(35)40(50)58-43/h1,23-31,33-37,39,47-48H,14-22H2,2-12H3/t23-,24+,25+,26-,27+,28+,29+,30-,31+,33-,34+,35-,36+,37-,39+,41-,42-,43-/m1/s1.

What are the key properties of (2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione?

(2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione has a molecular weight of 820.03 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione is sourced from PubChem (CID 89243650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).