(1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione

C33H56N2O9 — CID 10438927

About (1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione

(1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione (PubChem CID 10438927) has the molecular formula C33H56N2O9 and a molecular weight of 624.82 g/mol. Its IUPAC name is (1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione.

Molecular Properties

• Compound Name: (1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione
• PubChem CID: 10438927
• Molecular Formula: C33H56N2O9
• Molecular Weight: 624.82 g/mol
• Exact Mass: 624.40
• IUPAC Name: (1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione
• SMILES: C=C1CO[C@@H]2C/C(=N/C)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C33H56N2O9/c1-12-25-33(8,39)26-14-23(34-9)19(3)15-32(7,41-17-18(2)16-40-26)29(21(5)27(36)22(6)30(38)43-25)44-31-28(37)24(35(10)11)13-20(4)42-31/h19-22,24-26,28-29,31,37,39H,2,12-17H2,1,3-11H3/b34-23-/t19-,20-,21+,22-,24+,25-,26-,28-,29-,31+,32-,33-/m1/s1
• InChIKey: RRRMCMTZCQCJHV-WCGHQJEQSA-N
• XLogP: 2.94
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.82
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione?

The IUPAC name of (1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione (CID 10438927) is (1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione.

What is the SMILES notation for (1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione?

The canonical SMILES for (1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione is C=C1CO[C@@H]2C/C(=N/C)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.

What is the InChIKey of (1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione?

The InChIKey is RRRMCMTZCQCJHV-WCGHQJEQSA-N. The full InChI is InChI=1S/C33H56N2O9/c1-12-25-33(8,39)26-14-23(34-9)19(3)15-32(7,41-17-18(2)16-40-26)29(21(5)27(36)22(6)30(38)43-25)44-31-28(37)24(35(10)11)13-20(4)42-31/h19-22,24-26,28-29,31,37,39H,2,12-17H2,1,3-11H3/b34-23-/t19-,20-,21+,22-,24+,25-,26-,28-,29-,31+,32-,33-/m1/s1.

What are the key properties of (1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione?

(1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione has a molecular weight of 624.82 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione is sourced from PubChem (CID 10438927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).