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

C48H94N2O14Si2 — CID 133109016

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

(3S,5R,6S,7S,9S,10E,11R,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 133109016) has the molecular formula C48H94N2O14Si2 and a molecular weight of 979.45 g/mol. Its IUPAC name is (3S,5R,6S,7S,9S,10E,11R,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3S,5R,6S,7S,9S,10E,11R,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• PubChem CID: 133109016
• Molecular Formula: C48H94N2O14Si2
• Molecular Weight: 979.45 g/mol
• Exact Mass: 978.62
• IUPAC Name: (3S,5R,6S,7S,9S,10E,11R,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• SMILES: CCC1OC(=O)[C@@H](C)C(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)(OC)C[C@H](C)/C(=N\OC(C)(C)OC)[C@@H](C)[C@H](O)[C@@]1(C)O
• InChI: InChI=1S/C48H94N2O14Si2/c1-24-35-48(12,53)40(51)30(4)37(49-64-45(8,9)54-15)28(2)26-46(10,55-16)41(61-44-39(62-65(18,19)20)34(50(13)14)25-29(3)57-44)31(5)38(32(6)43(52)59-35)60-36-27-47(11,56-17)42(33(7)58-36)63-66(21,22)23/h28-36,38-42,44,51,53H,24-27H2,1-23H3/b49-37+/t28-,29-,30+,31+,32-,33+,34+,35?,36+,38?,39-,40-,41-,42+,44+,46-,47-,48-/m0/s1
• InChIKey: SGGANCFJEHZNCI-RYHKYIQOSA-N
• XLogP: 7.34
• TPSA: 174.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.45
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
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 (3S,5R,6S,7S,9S,10E,11R,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The IUPAC name of (3S,5R,6S,7S,9S,10E,11R,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 133109016) is (3S,5R,6S,7S,9S,10E,11R,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

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

The canonical SMILES for (3S,5R,6S,7S,9S,10E,11R,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is CCC1OC(=O)[C@@H](C)C(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)(OC)C[C@H](C)/C(=N\OC(C)(C)OC)[C@@H](C)[C@H](O)[C@@]1(C)O.

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

The InChIKey is SGGANCFJEHZNCI-RYHKYIQOSA-N. The full InChI is InChI=1S/C48H94N2O14Si2/c1-24-35-48(12,53)40(51)30(4)37(49-64-45(8,9)54-15)28(2)26-46(10,55-16)41(61-44-39(62-65(18,19)20)34(50(13)14)25-29(3)57-44)31(5)38(32(6)43(52)59-35)60-36-27-47(11,56-17)42(33(7)58-36)63-66(21,22)23/h28-36,38-42,44,51,53H,24-27H2,1-23H3/b49-37+/t28-,29-,30+,31+,32-,33+,34+,35?,36+,38?,39-,40-,41-,42+,44+,46-,47-,48-/m0/s1.

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

(3S,5R,6S,7S,9S,10E,11R,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 979.45 g/mol, XLogP of 7.34, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S,7S,9S,10E,11R,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 133109016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).