(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

C74H134N4O26 — CID 90668254

About (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-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,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 90668254) has the molecular formula C74H134N4O26 and a molecular weight of 1495.89 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-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,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• PubChem CID: 90668254
• Molecular Formula: C74H134N4O26
• Molecular Weight: 1495.89 g/mol
• Exact Mass: 1494.93
• IUPAC Name: (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-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)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\O)[C@H](C)C[C@@]4(C)O)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C74H134N4O26/c1-25-49-73(19,89)59(81)39(7)53(75-91)35(3)31-69(15,87)63(41(9)57(43(11)65(85)99-49)101-51-33-71(17,93-23)61(83)45(13)97-51)103-67-55(79)47(29-37(5)95-67)77(21)27-28-78(22)48-30-38(6)96-68(56(48)80)104-64-42(10)58(102-52-34-72(18,94-24)62(84)46(14)98-52)44(12)66(86)100-50(26-2)74(20,90)60(82)40(8)54(76-92)36(4)32-70(64,16)88/h35-52,55-64,67-68,79-84,87-92H,25-34H2,1-24H3/b75-53-,76-54-/t35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,49-,50-,51+,52+,55-,56-,57+,58+,59-,60-,61+,62+,63-,64-,67+,68+,69-,70-,71-,72-,73-,74-/m1/s1
• InChIKey: NGADHXDOIDCYNC-ISLABJSOSA-N
• XLogP: 3.85
• TPSA: 418.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.89
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-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,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 90668254) is (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-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,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-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,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-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)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\O)[C@H](C)C[C@@]4(C)O)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is NGADHXDOIDCYNC-ISLABJSOSA-N. The full InChI is InChI=1S/C74H134N4O26/c1-25-49-73(19,89)59(81)39(7)53(75-91)35(3)31-69(15,87)63(41(9)57(43(11)65(85)99-49)101-51-33-71(17,93-23)61(83)45(13)97-51)103-67-55(79)47(29-37(5)95-67)77(21)27-28-78(22)48-30-38(6)96-68(56(48)80)104-64-42(10)58(102-52-34-72(18,94-24)62(84)46(14)98-52)44(12)66(86)100-50(26-2)74(20,90)60(82)40(8)54(76-92)36(4)32-70(64,16)88/h35-52,55-64,67-68,79-84,87-92H,25-34H2,1-24H3/b75-53-,76-54-/t35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,49-,50-,51+,52+,55-,56-,57+,58+,59-,60-,61+,62+,63-,64-,67+,68+,69-,70-,71-,72-,73-,74-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-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,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-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 1495.89 g/mol, XLogP of 3.85, 17 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-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 90668254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).