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

C45H82N2O17 — CID 10079486

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

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-[(2S,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-yl]oxyimino-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 10079486) has the molecular formula C45H82N2O17 and a molecular weight of 923.15 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-[(2S,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-yl]oxyimino-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-[(2S,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-yl]oxyimino-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• PubChem CID: 10079486
• Molecular Formula: C45H82N2O17
• Molecular Weight: 923.15 g/mol
• Exact Mass: 922.56
• IUPAC Name: (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-[(2S,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-yl]oxyimino-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](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](C)[C@@H](CO)O[C@@H](OC)[C@@H]2O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C45H82N2O17/c1-16-30-45(11,55)37(51)24(5)32(46-64-36-23(4)29(20-48)60-41(56-14)34(36)50)21(2)18-43(9,54)39(63-42-33(49)28(47(12)13)17-22(3)58-42)25(6)35(26(7)40(53)61-30)62-31-19-44(10,57-15)38(52)27(8)59-31/h21-31,33-39,41-42,48-52,54-55H,16-20H2,1-15H3/b46-32+/t21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31-,33+,34-,35+,36-,37-,38-,39-,41-,42-,43-,44+,45-/m1/s1
• InChIKey: QUYCMPPASMEPDL-RLACTHBZSA-N
• XLogP: 1.32
• TPSA: 257.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.15
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-[(2S,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-yl]oxyimino-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 10079486) is (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-[(2S,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-yl]oxyimino-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

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

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

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

The InChIKey is QUYCMPPASMEPDL-RLACTHBZSA-N. The full InChI is InChI=1S/C45H82N2O17/c1-16-30-45(11,55)37(51)24(5)32(46-64-36-23(4)29(20-48)60-41(56-14)34(36)50)21(2)18-43(9,54)39(63-42-33(49)28(47(12)13)17-22(3)58-42)25(6)35(26(7)40(53)61-30)62-31-19-44(10,57-15)38(52)27(8)59-31/h21-31,33-39,41-42,48-52,54-55H,16-20H2,1-15H3/b46-32+/t21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31-,33+,34-,35+,36-,37-,38-,39-,41-,42-,43-,44+,45-/m1/s1.

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

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-[(2S,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-yl]oxyimino-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 923.15 g/mol, XLogP of 1.32, 11 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-[(2S,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-yl]oxyimino-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 10079486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).