(1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone

C39H64N2O14 — CID 23281410

About (1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone

(1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone (PubChem CID 23281410) has the molecular formula C39H64N2O14 and a molecular weight of 784.94 g/mol. Its IUPAC name is (1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone.

Molecular Properties

• Compound Name: (1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
• PubChem CID: 23281410
• Molecular Formula: C39H64N2O14
• Molecular Weight: 784.94 g/mol
• Exact Mass: 784.44
• IUPAC Name: (1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](OC2O[C@H](C)[C@@H](O)[C@H](C)[C@H]2O)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)C2(C)CNC3C(=O)O[C@@]1(C)C32
• InChI: InChI=1S/C39H64N2O14/c1-13-23-39(9)30-24(34(48)55-39)40-16-37(30,7)31(46)17(2)15-38(8,49-12)32(54-36-28(45)22(41(10)11)14-18(3)50-36)29(26(43)20(5)33(47)52-23)53-35-27(44)19(4)25(42)21(6)51-35/h17-25,27-30,32,35-36,40,42,44-45H,13-16H2,1-12H3/t17-,18-,19+,20-,21-,22+,23+,24?,25+,27-,28-,29+,30?,32-,35?,36+,37?,38+,39-/m1/s1
• InChIKey: RDXCJMYKQPMGLC-YDGOXBNWSA-N
• XLogP: 0.74
• TPSA: 208.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.94
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?

The IUPAC name of (1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone (CID 23281410) is (1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone.

What is the SMILES notation for (1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?

The canonical SMILES for (1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](OC2O[C@H](C)[C@@H](O)[C@H](C)[C@H]2O)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)C2(C)CNC3C(=O)O[C@@]1(C)C32.

What is the InChIKey of (1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?

The InChIKey is RDXCJMYKQPMGLC-YDGOXBNWSA-N. The full InChI is InChI=1S/C39H64N2O14/c1-13-23-39(9)30-24(34(48)55-39)40-16-37(30,7)31(46)17(2)15-38(8,49-12)32(54-36-28(45)22(41(10)11)14-18(3)50-36)29(26(43)20(5)33(47)52-23)53-35-27(44)19(4)25(42)21(6)51-35/h17-25,27-30,32,35-36,40,42,44-45H,13-16H2,1-12H3/t17-,18-,19+,20-,21-,22+,23+,24?,25+,27-,28-,29+,30?,32-,35?,36+,37?,38+,39-/m1/s1.

What are the key properties of (1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?

(1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone has a molecular weight of 784.94 g/mol, XLogP of 0.74, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone is sourced from PubChem (CID 23281410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).