2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide

C42H73N3O13 — CID 177400291

About 2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide

2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide (PubChem CID 177400291) has the molecular formula C42H73N3O13 and a molecular weight of 828.05 g/mol. Its IUPAC name is 2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide.

Molecular Properties

• Compound Name: 2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide
• PubChem CID: 177400291
• Molecular Formula: C42H73N3O13
• Molecular Weight: 828.05 g/mol
• Exact Mass: 827.51
• IUPAC Name: 2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide
• SMILES: CCC1OC(=O)C[C@@H](O)[C@H](C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C/C(N)=N/C(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
• InChI: InChI=1S/C42H73N3O13/c1-13-31-28(20-54-42-40(53-12)39(52-11)36(50)26(8)56-42)16-22(4)14-15-29(46)23(5)17-27(18-32(43)44-21(2)3)38(24(6)30(47)19-33(48)57-31)58-41-37(51)34(45(9)10)35(49)25(7)55-41/h14-16,21,23-28,30-31,34-42,47,49-51H,13,17-20H2,1-12H3,(H2,43,44)/b15-14-,22-16+/t23-,24+,25-,26-,27-,28-,30-,31?,34+,35-,36-,37-,38?,39-,40-,41+,42-/m1/s1
• InChIKey: XUFDGYKMMOIYFF-LUQSIFKVSA-N
• XLogP: 2.13
• TPSA: 221.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.05
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide?

The IUPAC name of 2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide (CID 177400291) is 2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide.

What is the SMILES notation for 2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide?

The canonical SMILES for 2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide is CCC1OC(=O)C[C@@H](O)[C@H](C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C/C(N)=N/C(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.

What is the InChIKey of 2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide?

The InChIKey is XUFDGYKMMOIYFF-LUQSIFKVSA-N. The full InChI is InChI=1S/C42H73N3O13/c1-13-31-28(20-54-42-40(53-12)39(52-11)36(50)26(8)56-42)16-22(4)14-15-29(46)23(5)17-27(18-32(43)44-21(2)3)38(24(6)30(47)19-33(48)57-31)58-41-37(51)34(45(9)10)35(49)25(7)55-41/h14-16,21,23-28,30-31,34-42,47,49-51H,13,17-20H2,1-12H3,(H2,43,44)/b15-14-,22-16+/t23-,24+,25-,26-,27-,28-,30-,31?,34+,35-,36-,37-,38?,39-,40-,41+,42-/m1/s1.

What are the key properties of 2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide?

2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide has a molecular weight of 828.05 g/mol, XLogP of 2.13, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide is sourced from PubChem (CID 177400291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).