(3R,5R,6R,7R,9R,12R,13R,14S,19R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-11,15-dioxa-1-azabicyclo[12.4.1]nonadecane-8,10-dione

C33H58N2O9 — CID 11467758

About (3R,5R,6R,7R,9R,12R,13R,14S,19R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-11,15-dioxa-1-azabicyclo[12.4.1]nonadecane-8,10-dione

(3R,5R,6R,7R,9R,12R,13R,14S,19R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-11,15-dioxa-1-azabicyclo[12.4.1]nonadecane-8,10-dione (PubChem CID 11467758) has the molecular formula C33H58N2O9 and a molecular weight of 626.83 g/mol. Its IUPAC name is (3R,5R,6R,7R,9R,12R,13R,14S,19R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-11,15-dioxa-1-azabicyclo[12.4.1]nonadecane-8,10-dione.

Molecular Properties

• Compound Name: (3R,5R,6R,7R,9R,12R,13R,14S,19R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-11,15-dioxa-1-azabicyclo[12.4.1]nonadecane-8,10-dione
• PubChem CID: 11467758
• Molecular Formula: C33H58N2O9
• Molecular Weight: 626.83 g/mol
• Exact Mass: 626.41
• IUPAC Name: (3R,5R,6R,7R,9R,12R,13R,14S,19R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-11,15-dioxa-1-azabicyclo[12.4.1]nonadecane-8,10-dione
• SMILES: C=C1CO[C@H]2[C@@H](C)N(C1)C[C@H](C)C[C@@](C)(O)[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/C33H58N2O9/c1-12-25-33(9,40)29-23(7)35(16-19(3)17-41-29)15-18(2)14-32(8,39)28(21(5)26(36)22(6)30(38)43-25)44-31-27(37)24(34(10)11)13-20(4)42-31/h18,20-25,27-29,31,37,39-40H,3,12-17H2,1-2,4-11H3/t18-,20-,21+,22-,23-,24+,25-,27-,28-,29+,31+,32-,33-/m1/s1
• InChIKey: ZSDJTPSHUIIUQO-WEVPELQNSA-N
• XLogP: 2.15
• TPSA: 138.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.83
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7R,9R,12R,13R,14S,19R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-11,15-dioxa-1-azabicyclo[12.4.1]nonadecane-8,10-dione?

The IUPAC name of (3R,5R,6R,7R,9R,12R,13R,14S,19R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-11,15-dioxa-1-azabicyclo[12.4.1]nonadecane-8,10-dione (CID 11467758) is (3R,5R,6R,7R,9R,12R,13R,14S,19R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-11,15-dioxa-1-azabicyclo[12.4.1]nonadecane-8,10-dione.

What is the SMILES notation for (3R,5R,6R,7R,9R,12R,13R,14S,19R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-11,15-dioxa-1-azabicyclo[12.4.1]nonadecane-8,10-dione?

The canonical SMILES for (3R,5R,6R,7R,9R,12R,13R,14S,19R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-11,15-dioxa-1-azabicyclo[12.4.1]nonadecane-8,10-dione is C=C1CO[C@H]2[C@@H](C)N(C1)C[C@H](C)C[C@@](C)(O)[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 (3R,5R,6R,7R,9R,12R,13R,14S,19R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-11,15-dioxa-1-azabicyclo[12.4.1]nonadecane-8,10-dione?

The InChIKey is ZSDJTPSHUIIUQO-WEVPELQNSA-N. The full InChI is InChI=1S/C33H58N2O9/c1-12-25-33(9,40)29-23(7)35(16-19(3)17-41-29)15-18(2)14-32(8,39)28(21(5)26(36)22(6)30(38)43-25)44-31-27(37)24(34(10)11)13-20(4)42-31/h18,20-25,27-29,31,37,39-40H,3,12-17H2,1-2,4-11H3/t18-,20-,21+,22-,23-,24+,25-,27-,28-,29+,31+,32-,33-/m1/s1.

What are the key properties of (3R,5R,6R,7R,9R,12R,13R,14S,19R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-11,15-dioxa-1-azabicyclo[12.4.1]nonadecane-8,10-dione?

(3R,5R,6R,7R,9R,12R,13R,14S,19R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-11,15-dioxa-1-azabicyclo[12.4.1]nonadecane-8,10-dione has a molecular weight of 626.83 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7R,9R,12R,13R,14S,19R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-11,15-dioxa-1-azabicyclo[12.4.1]nonadecane-8,10-dione is sourced from PubChem (CID 11467758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).