N-[3-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]propyl]octanamide

C49H90N2O14 — CID 51050736

About N-[3-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]propyl]octanamide

N-[3-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]propyl]octanamide (PubChem CID 51050736) has the molecular formula C49H90N2O14 and a molecular weight of 931.26 g/mol. Its IUPAC name is N-[3-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]propyl]octanamide.

Molecular Properties

• Compound Name: N-[3-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]propyl]octanamide
• PubChem CID: 51050736
• Molecular Formula: C49H90N2O14
• Molecular Weight: 931.26 g/mol
• Exact Mass: 930.64
• IUPAC Name: N-[3-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]propyl]octanamide
• SMILES: CCCCCCCC(=O)NCCCO[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O
• InChI: InChI=1S/C49H90N2O14/c1-16-18-19-20-21-23-37(52)50-24-22-25-60-44-31(5)39(53)29(3)27-48(10,59-15)43(65-46-40(54)35(51(12)13)26-30(4)61-46)32(6)41(33(7)45(56)63-36(17-2)49(44,11)57)64-38-28-47(9,58-14)42(55)34(8)62-38/h29-36,38,40-44,46,54-55,57H,16-28H2,1-15H3,(H,50,52)/t29-,30-,31+,32+,33-,34+,35+,36-,38+,40-,41+,42+,43-,44-,46+,47-,48-,49-/m1/s1
• InChIKey: NKEBZDVWZOOXNV-QHKDBENLSA-N
• XLogP: 5.33
• TPSA: 201.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.26
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]propyl]octanamide?

The IUPAC name of N-[3-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]propyl]octanamide (CID 51050736) is N-[3-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]propyl]octanamide.

What is the SMILES notation for N-[3-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]propyl]octanamide?

The canonical SMILES for N-[3-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]propyl]octanamide is CCCCCCCC(=O)NCCCO[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O.

What is the InChIKey of N-[3-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]propyl]octanamide?

The InChIKey is NKEBZDVWZOOXNV-QHKDBENLSA-N. The full InChI is InChI=1S/C49H90N2O14/c1-16-18-19-20-21-23-37(52)50-24-22-25-60-44-31(5)39(53)29(3)27-48(10,59-15)43(65-46-40(54)35(51(12)13)26-30(4)61-46)32(6)41(33(7)45(56)63-36(17-2)49(44,11)57)64-38-28-47(9,58-14)42(55)34(8)62-38/h29-36,38,40-44,46,54-55,57H,16-28H2,1-15H3,(H,50,52)/t29-,30-,31+,32+,33-,34+,35+,36-,38+,40-,41+,42+,43-,44-,46+,47-,48-,49-/m1/s1.

What are the key properties of N-[3-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]propyl]octanamide?

N-[3-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]propyl]octanamide has a molecular weight of 931.26 g/mol, XLogP of 5.33, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]propyl]octanamide is sourced from PubChem (CID 51050736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).