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

C46H81N3O14 — CID 11535272

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

[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-(5-aminopentyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (PubChem CID 11535272) has the molecular formula C46H81N3O14 and a molecular weight of 900.16 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-(5-aminopentyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-(5-aminopentyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
• PubChem CID: 11535272
• Molecular Formula: C46H81N3O14
• Molecular Weight: 900.16 g/mol
• Exact Mass: 899.57
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-(5-aminopentyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[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(CCCCCN)C(=O)O[C@@]21C
• InChI: InChI=1S/C46H81N3O14/c1-16-33-46(11)38(49(43(54)63-46)21-19-17-18-20-47)27(4)35(51)25(2)23-44(9,55-14)39(62-42-36(52)32(48(12)13)22-26(3)57-42)28(5)37(29(6)41(53)60-33)61-34-24-45(10,56-15)40(30(7)58-34)59-31(8)50/h25-30,32-34,36-40,42,52H,16-24,47H2,1-15H3/t25-,26-,27+,28+,29-,30+,32+,33-,34+,36-,37+,38+,39-,40+,42+,44-,45-,46-/m1/s1
• InChIKey: RIJIYKXKNOVNER-VHRKLXKUSA-N
• XLogP: 4.61
• TPSA: 204.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.16
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-(5-aminopentyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-(5-aminopentyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (CID 11535272) is [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-(5-aminopentyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.

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

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-(5-aminopentyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[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(CCCCCN)C(=O)O[C@@]21C.

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

The InChIKey is RIJIYKXKNOVNER-VHRKLXKUSA-N. The full InChI is InChI=1S/C46H81N3O14/c1-16-33-46(11)38(49(43(54)63-46)21-19-17-18-20-47)27(4)35(51)25(2)23-44(9,55-14)39(62-42-36(52)32(48(12)13)22-26(3)57-42)28(5)37(29(6)41(53)60-33)61-34-24-45(10,56-15)40(30(7)58-34)59-31(8)50/h25-30,32-34,36-40,42,52H,16-24,47H2,1-15H3/t25-,26-,27+,28+,29-,30+,32+,33-,34+,36-,37+,38+,39-,40+,42+,44-,45-,46-/m1/s1.

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

[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-(5-aminopentyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate has a molecular weight of 900.16 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-(5-aminopentyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 11535272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).