(3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyimino-oxacyclotetradecan-2-one

C43H78N2O18 — CID 177427197

About (3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyimino-oxacyclotetradecan-2-one

(3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyimino-oxacyclotetradecan-2-one (PubChem CID 177427197) has the molecular formula C43H78N2O18 and a molecular weight of 911.09 g/mol. Its IUPAC name is (3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyimino-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyimino-oxacyclotetradecan-2-one
• PubChem CID: 177427197
• Molecular Formula: C43H78N2O18
• Molecular Weight: 911.09 g/mol
• Exact Mass: 910.52
• IUPAC Name: (3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyimino-oxacyclotetradecan-2-one
• SMILES: CCC1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[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)[C@](C)(O)C[C@@H](C)/C(=N\O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C43H78N2O18/c1-14-27-43(10,55)35(50)21(4)29(44-63-34-26(18-46)59-39(53)32(49)31(34)48)19(2)16-41(8,54)37(62-40-30(47)25(45(11)12)15-20(3)57-40)22(5)33(23(6)38(52)60-27)61-28-17-42(9,56-13)36(51)24(7)58-28/h19-28,30-37,39-40,46-51,53-55H,14-18H2,1-13H3/b44-29+/t19-,20-,21+,22+,23-,24+,25+,26-,27?,28+,30-,31-,32-,33?,34-,35-,36+,37-,39?,40+,41-,42-,43-/m1/s1
• InChIKey: ABDSXPNFAMTIMB-XHXSXOQLSA-N
• XLogP: -0.61
• TPSA: 288.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.09
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyimino-oxacyclotetradecan-2-one?

The IUPAC name of (3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyimino-oxacyclotetradecan-2-one (CID 177427197) is (3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyimino-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyimino-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyimino-oxacyclotetradecan-2-one is CCC1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[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)[C@](C)(O)C[C@@H](C)/C(=N\O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyimino-oxacyclotetradecan-2-one?

The InChIKey is ABDSXPNFAMTIMB-XHXSXOQLSA-N. The full InChI is InChI=1S/C43H78N2O18/c1-14-27-43(10,55)35(50)21(4)29(44-63-34-26(18-46)59-39(53)32(49)31(34)48)19(2)16-41(8,54)37(62-40-30(47)25(45(11)12)15-20(3)57-40)22(5)33(23(6)38(52)60-27)61-28-17-42(9,56-13)36(51)24(7)58-28/h19-28,30-37,39-40,46-51,53-55H,14-18H2,1-13H3/b44-29+/t19-,20-,21+,22+,23-,24+,25+,26-,27?,28+,30-,31-,32-,33?,34-,35-,36+,37-,39?,40+,41-,42-,43-/m1/s1.

What are the key properties of (3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyimino-oxacyclotetradecan-2-one?

(3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyimino-oxacyclotetradecan-2-one has a molecular weight of 911.09 g/mol, XLogP of -0.61, 10 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyimino-oxacyclotetradecan-2-one is sourced from PubChem (CID 177427197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).