(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecan-2-one

C40H70N2O13 — CID 172947120

About (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecan-2-one (PubChem CID 172947120) has the molecular formula C40H70N2O13 and a molecular weight of 787.00 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecan-2-one
• PubChem CID: 172947120
• Molecular Formula: C40H70N2O13
• Molecular Weight: 787.00 g/mol
• Exact Mass: 786.49
• IUPAC Name: (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecan-2-one
• SMILES: C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[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@@]2(C)O)[C@@H]1O
• InChI: InChI=1S/C40H70N2O13/c1-14-16-17-42(12)27-18-22(4)51-37(31(27)43)55-35-24(6)32(54-29-20-39(10,50-13)34(45)26(8)52-29)25(7)36(46)53-28(15-2)40(11,48)33(44)23(5)30(41-49)21(3)19-38(35,9)47/h1,21-29,31-35,37,43-45,47-49H,15-20H2,2-13H3/b41-30+/t21-,22-,23+,24+,25-,26+,27+,28-,29+,31-,32+,33-,34+,35-,37?,38-,39-,40-/m1/s1
• InChIKey: HIYBJIJMCWKQAG-YALNHBDBSA-N
• XLogP: 2.44
• TPSA: 209.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.00
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'triple_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-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecan-2-one?

The IUPAC name of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecan-2-one (CID 172947120) is (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecan-2-one is C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[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@@]2(C)O)[C@@H]1O.

What is the InChIKey of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecan-2-one?

The InChIKey is HIYBJIJMCWKQAG-YALNHBDBSA-N. The full InChI is InChI=1S/C40H70N2O13/c1-14-16-17-42(12)27-18-22(4)51-37(31(27)43)55-35-24(6)32(54-29-20-39(10,50-13)34(45)26(8)52-29)25(7)36(46)53-28(15-2)40(11,48)33(44)23(5)30(41-49)21(3)19-38(35,9)47/h1,21-29,31-35,37,43-45,47-49H,15-20H2,2-13H3/b41-30+/t21-,22-,23+,24+,25-,26+,27+,28-,29+,31-,32+,33-,34+,35-,37?,38-,39-,40-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecan-2-one?

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecan-2-one has a molecular weight of 787.00 g/mol, XLogP of 2.44, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecan-2-one is sourced from PubChem (CID 172947120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).