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

C40H70N2O12 — CID 134319960

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

(4S,5S,6R,7R,9R,10E,13S,14R)-6-[(3R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 134319960) has the molecular formula C40H70N2O12 and a molecular weight of 771.00 g/mol. Its IUPAC name is (4S,5S,6R,7R,9R,10E,13S,14R)-6-[(3R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (4S,5S,6R,7R,9R,10E,13S,14R)-6-[(3R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• PubChem CID: 134319960
• Molecular Formula: C40H70N2O12
• Molecular Weight: 771.00 g/mol
• Exact Mass: 770.49
• IUPAC Name: (4S,5S,6R,7R,9R,10E,13S,14R)-6-[(3R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• SMILES: C#CCCN(C)C1CC(C)OC(O[C@@H]2[C@@H](C)[C@H](C3C[C@@](C)(OC)[C@@H](O)C(C)O3)C(C)C(=O)O[C@H](CC)[C@@](C)(O)C(O)C(C)/C(=N/O)[C@H](C)C[C@@]2(C)O)[C@@H]1O
• InChI: InChI=1S/C40H70N2O12/c1-14-16-17-42(12)27-18-22(4)51-37(32(27)43)54-35-23(5)30(28-20-39(10,50-13)34(45)26(8)52-28)24(6)36(46)53-29(15-2)40(11,48)33(44)25(7)31(41-49)21(3)19-38(35,9)47/h1,21-30,32-35,37,43-45,47-49H,15-20H2,2-13H3/b41-31+/t21-,22?,23+,24?,25?,26?,27?,28?,29-,30+,32-,33?,34+,35-,37?,38-,39-,40-/m1/s1
• InChIKey: MKHZXADKTNCDCC-ITKMJMIZSA-N
• XLogP: 2.71
• TPSA: 200.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.00
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of (4S,5S,6R,7R,9R,10E,13S,14R)-6-[(3R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 134319960) is (4S,5S,6R,7R,9R,10E,13S,14R)-6-[(3R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

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

The canonical SMILES for (4S,5S,6R,7R,9R,10E,13S,14R)-6-[(3R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is C#CCCN(C)C1CC(C)OC(O[C@@H]2[C@@H](C)[C@H](C3C[C@@](C)(OC)[C@@H](O)C(C)O3)C(C)C(=O)O[C@H](CC)[C@@](C)(O)C(O)C(C)/C(=N/O)[C@H](C)C[C@@]2(C)O)[C@@H]1O.

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

The InChIKey is MKHZXADKTNCDCC-ITKMJMIZSA-N. The full InChI is InChI=1S/C40H70N2O12/c1-14-16-17-42(12)27-18-22(4)51-37(32(27)43)54-35-23(5)30(28-20-39(10,50-13)34(45)26(8)52-28)24(6)36(46)53-29(15-2)40(11,48)33(44)25(7)31(41-49)21(3)19-38(35,9)47/h1,21-30,32-35,37,43-45,47-49H,15-20H2,2-13H3/b41-31+/t21-,22?,23+,24?,25?,26?,27?,28?,29-,30+,32-,33?,34+,35-,37?,38-,39-,40-/m1/s1.

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

(4S,5S,6R,7R,9R,10E,13S,14R)-6-[(3R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 771.00 g/mol, XLogP of 2.71, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6R,7R,9R,10E,13S,14R)-6-[(3R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 134319960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).