(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12-hydroxy-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-7,13-bis(prop-2-enoxy)-oxacyclotetradecan-2-one

C58H108N2O14Si2 — CID 11332236

About (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12-hydroxy-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-7,13-bis(prop-2-enoxy)-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12-hydroxy-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-7,13-bis(prop-2-enoxy)-oxacyclotetradecan-2-one (PubChem CID 11332236) has the molecular formula C58H108N2O14Si2 and a molecular weight of 1113.67 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12-hydroxy-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-7,13-bis(prop-2-enoxy)-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12-hydroxy-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-7,13-bis(prop-2-enoxy)-oxacyclotetradecan-2-one
• PubChem CID: 11332236
• Molecular Formula: C58H108N2O14Si2
• Molecular Weight: 1113.67 g/mol
• Exact Mass: 1112.73
• IUPAC Name: (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12-hydroxy-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-7,13-bis(prop-2-enoxy)-oxacyclotetradecan-2-one
• SMILES: C=CCO[C@@]1(C)[C@H](O)[C@@H](C)/C(=N/OC2(OC(C)C)CCCCC2)[C@H](C)C[C@@](C)(OCC=C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O[Si](C)(C)C)[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(=O)O[C@@H]1CC
• InChI: InChI=1S/C58H108N2O14Si2/c1-24-32-64-56(13)35-38(6)47(59-74-58(71-37(4)5)30-28-27-29-31-58)40(8)50(61)57(14,65-33-25-2)45(26-3)68-53(62)42(10)48(69-46-36-55(12,63-17)52(43(11)67-46)73-76(21,22)23)41(9)51(56)70-54-49(72-75(18,19)20)44(60(15)16)34-39(7)66-54/h24-25,37-46,48-52,54,61H,1-2,26-36H2,3-23H3/b59-47+/t38-,39-,40+,41+,42-,43+,44+,45-,46+,48+,49-,50-,51-,52+,54+,55-,56-,57-/m1/s1
• InChIKey: IKMWGQZLFNHDLT-YRLBNMEHSA-N
• XLogP: 10.81
• TPSA: 163.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.67
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', '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,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12-hydroxy-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-7,13-bis(prop-2-enoxy)-oxacyclotetradecan-2-one?

The IUPAC name of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12-hydroxy-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-7,13-bis(prop-2-enoxy)-oxacyclotetradecan-2-one (CID 11332236) is (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12-hydroxy-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-7,13-bis(prop-2-enoxy)-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12-hydroxy-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-7,13-bis(prop-2-enoxy)-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12-hydroxy-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-7,13-bis(prop-2-enoxy)-oxacyclotetradecan-2-one is C=CCO[C@@]1(C)[C@H](O)[C@@H](C)/C(=N/OC2(OC(C)C)CCCCC2)[C@H](C)C[C@@](C)(OCC=C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O[Si](C)(C)C)[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(=O)O[C@@H]1CC.

What is the InChIKey of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12-hydroxy-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-7,13-bis(prop-2-enoxy)-oxacyclotetradecan-2-one?

The InChIKey is IKMWGQZLFNHDLT-YRLBNMEHSA-N. The full InChI is InChI=1S/C58H108N2O14Si2/c1-24-32-64-56(13)35-38(6)47(59-74-58(71-37(4)5)30-28-27-29-31-58)40(8)50(61)57(14,65-33-25-2)45(26-3)68-53(62)42(10)48(69-46-36-55(12,63-17)52(43(11)67-46)73-76(21,22)23)41(9)51(56)70-54-49(72-75(18,19)20)44(60(15)16)34-39(7)66-54/h24-25,37-46,48-52,54,61H,1-2,26-36H2,3-23H3/b59-47+/t38-,39-,40+,41+,42-,43+,44+,45-,46+,48+,49-,50-,51-,52+,54+,55-,56-,57-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12-hydroxy-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-7,13-bis(prop-2-enoxy)-oxacyclotetradecan-2-one?

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12-hydroxy-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-7,13-bis(prop-2-enoxy)-oxacyclotetradecan-2-one has a molecular weight of 1113.67 g/mol, XLogP of 10.81, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12-hydroxy-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-7,13-bis(prop-2-enoxy)-oxacyclotetradecan-2-one is sourced from PubChem (CID 11332236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).