(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

C46H62N4O9 — CID 11765914

About (2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 11765914) has the molecular formula C46H62N4O9 and a molecular weight of 815.02 g/mol. Its IUPAC name is (2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

Molecular Properties

• Compound Name: (2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• PubChem CID: 11765914
• Molecular Formula: C46H62N4O9
• Molecular Weight: 815.02 g/mol
• Exact Mass: 814.45
• IUPAC Name: (2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(CC#Cc2ccc(Oc3ccccn3)cc2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
• InChI: InChI=1S/C46H62N4O9/c1-11-35-46(8)40-29(4)37(48-23-24-50(40)44(54)59-46)27(2)26-45(7,21-14-15-32-17-19-33(20-18-32)56-36-16-12-13-22-47-36)41(30(5)38(51)31(6)42(53)57-35)58-43-39(52)34(49(9)10)25-28(3)55-43/h12-13,16-20,22,27-31,34-35,39-41,43,52H,11,21,23-26H2,1-10H3/t27-,28-,29+,30+,31-,34+,35-,39-,40-,41-,43?,45+,46-/m1/s1
• InChIKey: HQPOAAUHELYUNQ-DHKLHHSXSA-N
• XLogP: 6.31
• TPSA: 149.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.02
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The IUPAC name of (2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 11765914) is (2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

What is the SMILES notation for (2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The canonical SMILES for (2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(CC#Cc2ccc(Oc3ccccn3)cc2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C.

What is the InChIKey of (2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The InChIKey is HQPOAAUHELYUNQ-DHKLHHSXSA-N. The full InChI is InChI=1S/C46H62N4O9/c1-11-35-46(8)40-29(4)37(48-23-24-50(40)44(54)59-46)27(2)26-45(7,21-14-15-32-17-19-33(20-18-32)56-36-16-12-13-22-47-36)41(30(5)38(51)31(6)42(53)57-35)58-43-39(52)34(49(9)10)25-28(3)55-43/h12-13,16-20,22,27-31,34-35,39-41,43,52H,11,21,23-26H2,1-10H3/t27-,28-,29+,30+,31-,34+,35-,39-,40-,41-,43?,45+,46-/m1/s1.

What are the key properties of (2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 815.02 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 11765914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).