(1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-N',1,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

C34H59N3O9 — CID 130242556

About (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-N',1,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

(1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-N',1,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (PubChem CID 130242556) has the molecular formula C34H59N3O9 and a molecular weight of 653.86 g/mol. Its IUPAC name is (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-N',1,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

Molecular Properties

• Compound Name: (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-N',1,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• PubChem CID: 130242556
• Molecular Formula: C34H59N3O9
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.43
• IUPAC Name: (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-N',1,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC2C[C@@H](N(C)C)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/C)C(=O)O[C@]21C
• InChI: InChI=1S/C34H59N3O9/c1-13-23-34(8)26(25(30(35)36-9)32(41)46-34)19(4)27(38)17(2)16-33(7,42-12)29(20(5)28(39)21(6)31(40)44-23)45-24-15-22(37(10)11)14-18(3)43-24/h17-26,28-29,39H,13-16H2,1-12H3,(H2,35,36)/t17-,18-,19-,20+,21-,22+,23+,24?,25-,26+,28-,29-,33-,34+/m1/s1
• InChIKey: WCXKIPLKMGIUBU-NJTRBENXSA-N
• XLogP: 2.97
• TPSA: 159.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-N',1,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The IUPAC name of (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-N',1,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (CID 130242556) is (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-N',1,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

What is the SMILES notation for (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-N',1,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The canonical SMILES for (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-N',1,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC2C[C@@H](N(C)C)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/C)C(=O)O[C@]21C.

What is the InChIKey of (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-N',1,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The InChIKey is WCXKIPLKMGIUBU-NJTRBENXSA-N. The full InChI is InChI=1S/C34H59N3O9/c1-13-23-34(8)26(25(30(35)36-9)32(41)46-34)19(4)27(38)17(2)16-33(7,42-12)29(20(5)28(39)21(6)31(40)44-23)45-24-15-22(37(10)11)14-18(3)43-24/h17-26,28-29,39H,13-16H2,1-12H3,(H2,35,36)/t17-,18-,19-,20+,21-,22+,23+,24?,25-,26+,28-,29-,33-,34+/m1/s1.

What are the key properties of (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-N',1,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

(1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-N',1,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide has a molecular weight of 653.86 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-N',1,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is sourced from PubChem (CID 130242556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).