(1R,2S,5R,7S,8S,11S,13R,14R)-15-(1-benzhydrylazetidin-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

C47H67N3O10 — CID 71048123

About (1R,2S,5R,7S,8S,11S,13R,14R)-15-(1-benzhydrylazetidin-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-(1-benzhydrylazetidin-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 71048123) has the molecular formula C47H67N3O10 and a molecular weight of 834.06 g/mol. Its IUPAC name is (1R,2S,5R,7S,8S,11S,13R,14R)-15-(1-benzhydrylazetidin-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-(1-benzhydrylazetidin-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: 71048123
• Molecular Formula: C47H67N3O10
• Molecular Weight: 834.06 g/mol
• Exact Mass: 833.48
• IUPAC Name: (1R,2S,5R,7S,8S,11S,13R,14R)-15-(1-benzhydrylazetidin-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(C3CN(C(c4ccccc4)c4ccccc4)C3)C(=O)O[C@@]12C
• InChI: InChI=1S/C47H67N3O10/c1-12-36-47(8)41(50(45(55)60-47)34-25-49(26-34)37(32-19-15-13-16-20-32)33-21-17-14-18-22-33)29(4)38(51)27(2)24-46(7,56-11)42(30(5)39(52)31(6)43(54)58-36)59-44-40(53)35(48(9)10)23-28(3)57-44/h13-22,27-31,34-37,40-42,44,53H,12,23-26H2,1-11H3/t27-,28+,29-,30+,31+,35-,36-,40-,41+,42-,44-,46?,47-/m0/s1
• InChIKey: DTNNJIUCAJTRKS-HOVQRVHMSA-N
• XLogP: 5.66
• TPSA: 144.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.06
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
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-(1-benzhydrylazetidin-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-(1-benzhydrylazetidin-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 71048123) is (1R,2S,5R,7S,8S,11S,13R,14R)-15-(1-benzhydrylazetidin-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-(1-benzhydrylazetidin-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-(1-benzhydrylazetidin-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(C3CN(C(c4ccccc4)c4ccccc4)C3)C(=O)O[C@@]12C.

What is the InChIKey of (1R,2S,5R,7S,8S,11S,13R,14R)-15-(1-benzhydrylazetidin-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 DTNNJIUCAJTRKS-HOVQRVHMSA-N. The full InChI is InChI=1S/C47H67N3O10/c1-12-36-47(8)41(50(45(55)60-47)34-25-49(26-34)37(32-19-15-13-16-20-32)33-21-17-14-18-22-33)29(4)38(51)27(2)24-46(7,56-11)42(30(5)39(52)31(6)43(54)58-36)59-44-40(53)35(48(9)10)23-28(3)57-44/h13-22,27-31,34-37,40-42,44,53H,12,23-26H2,1-11H3/t27-,28+,29-,30+,31+,35-,36-,40-,41+,42-,44-,46?,47-/m0/s1.

What are the key properties of (1R,2S,5R,7S,8S,11S,13R,14R)-15-(1-benzhydrylazetidin-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-(1-benzhydrylazetidin-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 834.06 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 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-(1-benzhydrylazetidin-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 71048123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).