(3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradecan-2-one

C52H100N2O14Si2 — CID 91271565

About (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradecan-2-one (PubChem CID 91271565) has the molecular formula C52H100N2O14Si2 and a molecular weight of 1033.54 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradecan-2-one
• PubChem CID: 91271565
• Molecular Formula: C52H100N2O14Si2
• Molecular Weight: 1033.54 g/mol
• Exact Mass: 1032.67
• IUPAC Name: (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradecan-2-one
• 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(=NOC2(OC(C)C)CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C52H100N2O14Si2/c1-22-39-51(12,58)44(55)34(6)41(53-68-52(65-31(2)3)26-24-23-25-27-52)32(4)29-49(10,57)45(64-48-43(66-69(16,17)18)38(54(13)14)28-33(5)60-48)35(7)42(36(8)47(56)62-39)63-40-30-50(11,59-15)46(37(9)61-40)67-70(19,20)21/h31-40,42-46,48,55,57-58H,22-30H2,1-21H3/t32-,33-,34+,35+,36-,37+,38+,39-,40+,42+,43-,44-,45-,46+,48+,49+,50-,51-/m1/s1
• InChIKey: OAWWCDKEYNQZBN-DPPJPZSQSA-N
• XLogP: 8.39
• TPSA: 185.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.54
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradecan-2-one?

The IUPAC name of (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradecan-2-one (CID 91271565) is (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradecan-2-one 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(=NOC2(OC(C)C)CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradecan-2-one?

The InChIKey is OAWWCDKEYNQZBN-DPPJPZSQSA-N. The full InChI is InChI=1S/C52H100N2O14Si2/c1-22-39-51(12,58)44(55)34(6)41(53-68-52(65-31(2)3)26-24-23-25-27-52)32(4)29-49(10,57)45(64-48-43(66-69(16,17)18)38(54(13)14)28-33(5)60-48)35(7)42(36(8)47(56)62-39)63-40-30-50(11,59-15)46(37(9)61-40)67-70(19,20)21/h31-40,42-46,48,55,57-58H,22-30H2,1-21H3/t32-,33-,34+,35+,36-,37+,38+,39-,40+,42+,43-,44-,45-,46+,48+,49+,50-,51-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradecan-2-one?

(3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradecan-2-one has a molecular weight of 1033.54 g/mol, XLogP of 8.39, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradecan-2-one is sourced from PubChem (CID 91271565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).