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

C46H65N3O10 — CID 22770688

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

(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 22770688) has the molecular formula C46H65N3O10 and a molecular weight of 820.04 g/mol. Its IUPAC name is (2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

Molecular Properties

• Compound Name: (2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• PubChem CID: 22770688
• Molecular Formula: C46H65N3O10
• Molecular Weight: 820.04 g/mol
• Exact Mass: 819.47
• IUPAC Name: (2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• SMILES: CCC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)C2O)[C@@](C)(OC/C=C/c2ccc3cc(O)ccc3c2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C
• InChI: InChI=1S/C46H65N3O10/c1-11-13-36-46(8)40-28(4)37(47-19-20-49(40)44(54)59-46)26(2)25-45(7,55-21-12-14-31-15-16-33-24-34(50)18-17-32(33)23-31)41(29(5)38(51)30(6)42(53)57-36)58-43-39(52)35(48(9)10)22-27(3)56-43/h12,14-18,23-24,26-30,35-36,39-41,43,50,52H,11,13,19-22,25H2,1-10H3/b14-12+/t26-,27+,28-,29+,30-,35-,36+,39?,40-,41-,43-,45+,46-/m1/s1
• InChIKey: PYOFIAWIZPDQFW-JHHQLXJOSA-N
• XLogP: 6.41
• TPSA: 156.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.04
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 22770688) is (2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,12,19-hexamethyl-11-propyl-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,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The canonical SMILES for (2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is CCC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)C2O)[C@@](C)(OC/C=C/c2ccc3cc(O)ccc3c2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C.

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

The InChIKey is PYOFIAWIZPDQFW-JHHQLXJOSA-N. The full InChI is InChI=1S/C46H65N3O10/c1-11-13-36-46(8)40-28(4)37(47-19-20-49(40)44(54)59-46)26(2)25-45(7,55-21-12-14-31-15-16-33-24-34(50)18-17-32(33)23-31)41(29(5)38(51)30(6)42(53)57-36)58-43-39(52)35(48(9)10)22-27(3)56-43/h12,14-18,23-24,26-30,35-36,39-41,43,50,52H,11,13,19-22,25H2,1-10H3/b14-12+/t26-,27+,28-,29+,30-,35-,36+,39?,40-,41-,43-,45+,46-/m1/s1.

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

(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 820.04 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 22770688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).