(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-15-(2-aminoethyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

C46H87N3O13Si2 — CID 23230917

About (1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-15-(2-aminoethyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-15-(2-aminoethyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 23230917) has the molecular formula C46H87N3O13Si2 and a molecular weight of 946.38 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-15-(2-aminoethyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-15-(2-aminoethyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
• PubChem CID: 23230917
• Molecular Formula: C46H87N3O13Si2
• Molecular Weight: 946.38 g/mol
• Exact Mass: 945.58
• IUPAC Name: (1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-15-(2-aminoethyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN)C(=O)O[C@]12C
• InChI: InChI=1S/C46H87N3O13Si2/c1-20-33-46(10)38(49(22-21-47)43(52)60-46)28(4)35(50)26(2)24-44(8,53)39(59-42-37(61-63(14,15)16)32(48(11)12)23-27(3)55-42)29(5)36(30(6)41(51)57-33)58-34-25-45(9,54-13)40(31(7)56-34)62-64(17,18)19/h26-34,36-40,42,53H,20-25,47H2,1-19H3/t26-,27-,28+,29-,30-,31+,32+,33-,34+,36+,37-,38-,39-,40+,42+,44+,45-,46-/m1/s1
• InChIKey: XTUKRGUWZHDXIT-KLDGBXGLSA-N
• XLogP: 5.93
• TPSA: 187.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.38
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-15-(2-aminoethyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The IUPAC name of (1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-15-(2-aminoethyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 23230917) is (1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-15-(2-aminoethyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

What is the SMILES notation for (1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-15-(2-aminoethyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The canonical SMILES for (1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-15-(2-aminoethyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-15-(2-aminoethyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The InChIKey is XTUKRGUWZHDXIT-KLDGBXGLSA-N. The full InChI is InChI=1S/C46H87N3O13Si2/c1-20-33-46(10)38(49(22-21-47)43(52)60-46)28(4)35(50)26(2)24-44(8,53)39(59-42-37(61-63(14,15)16)32(48(11)12)23-27(3)55-42)29(5)36(30(6)41(51)57-33)58-34-25-45(9,54-13)40(31(7)56-34)62-64(17,18)19/h26-34,36-40,42,53H,20-25,47H2,1-19H3/t26-,27-,28+,29-,30-,31+,32+,33-,34+,36+,37-,38-,39-,40+,42+,44+,45-,46-/m1/s1.

What are the key properties of (1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-15-(2-aminoethyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-15-(2-aminoethyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 946.38 g/mol, XLogP of 5.93, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-15-(2-aminoethyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 23230917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).