(3R,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

C45H86N2O14Si — CID 91369204

About (3R,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

(3R,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 91369204) has the molecular formula C45H86N2O14Si and a molecular weight of 907.27 g/mol. Its IUPAC name is (3R,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• PubChem CID: 91369204
• Molecular Formula: C45H86N2O14Si
• Molecular Weight: 907.27 g/mol
• Exact Mass: 906.58
• IUPAC Name: (3R,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)[C@](C)(OC)C[C@@H](C)C(=NOC(C)(C)OC)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C45H86N2O14Si/c1-21-32-45(12,51)37(48)27(4)34(46-61-42(8,9)52-15)25(2)23-44(11,54-17)39(59-41-36(60-62(18,19)20)31(47(13)14)22-26(3)55-41)28(5)35(29(6)40(50)57-32)58-33-24-43(10,53-16)38(49)30(7)56-33/h25-33,35-39,41,48-49,51H,21-24H2,1-20H3/t25-,26?,27+,28+,29-,30?,31?,32-,33?,35?,36?,37-,38?,39?,41?,43?,44-,45-/m1/s1
• InChIKey: BUECEOATJMEDQT-LVRSGIDLSA-N
• XLogP: 5.48
• TPSA: 185.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.27
LogP ≤ 5	5.48
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,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The IUPAC name of (3R,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 91369204) is (3R,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)C(OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)[C@](C)(OC)C[C@@H](C)C(=NOC(C)(C)OC)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The InChIKey is BUECEOATJMEDQT-LVRSGIDLSA-N. The full InChI is InChI=1S/C45H86N2O14Si/c1-21-32-45(12,51)37(48)27(4)34(46-61-42(8,9)52-15)25(2)23-44(11,54-17)39(59-41-36(60-62(18,19)20)31(47(13)14)22-26(3)55-41)28(5)35(29(6)40(50)57-32)58-33-24-43(10,53-16)38(49)30(7)56-33/h25-33,35-39,41,48-49,51H,21-24H2,1-20H3/t25-,26?,27+,28+,29-,30?,31?,32-,33?,35?,36?,37-,38?,39?,41?,43?,44-,45-/m1/s1.

What are the key properties of (3R,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

(3R,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 907.27 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 91369204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).