(1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C34H57N3O10 — CID 71048125

About (1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 71048125) has the molecular formula C34H57N3O10 and a molecular weight of 667.84 g/mol. Its IUPAC name is (1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 71048125
• Molecular Formula: C34H57N3O10
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.40
• IUPAC Name: (1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[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)[C@@H]2O)C(C)(OC)C[C@H](C)C(=O)[C@H](C)[C@H]2N(C3CNC3)C(=O)O[C@@]12C
• InChI: InChI=1S/C34H57N3O10/c1-12-24-34(8)28(37(32(42)47-34)22-15-35-16-22)19(4)25(38)17(2)14-33(7,43-11)29(20(5)26(39)21(6)30(41)45-24)46-31-27(40)23(36(9)10)13-18(3)44-31/h17-24,27-29,31,35,40H,12-16H2,1-11H3/t17-,18+,19-,20+,21+,23-,24-,27-,28+,29-,31-,33?,34-/m0/s1
• InChIKey: VDDBBJMWQZVMFJ-NVAVTUSCSA-N
• XLogP: 2.16
• TPSA: 153.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	2.16
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 (1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 71048125) is (1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[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)[C@@H]2O)C(C)(OC)C[C@H](C)C(=O)[C@H](C)[C@H]2N(C3CNC3)C(=O)O[C@@]12C.

What is the InChIKey of (1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is VDDBBJMWQZVMFJ-NVAVTUSCSA-N. The full InChI is InChI=1S/C34H57N3O10/c1-12-24-34(8)28(37(32(42)47-34)22-15-35-16-22)19(4)25(38)17(2)14-33(7,43-11)29(20(5)26(39)21(6)30(41)45-24)46-31-27(40)23(36(9)10)13-18(3)44-31/h17-24,27-29,31,35,40H,12-16H2,1-11H3/t17-,18+,19-,20+,21+,23-,24-,27-,28+,29-,31-,33?,34-/m0/s1.

What are the key properties of (1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 667.84 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 71048125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).