(3R,4S,5S,6S,7S,9R,10E,11S,12R,14R)-6-ethenyl-14-ethyl-7-ethynyl-12-hydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,6,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one

C35H59NO8 — CID 145467538

About (3R,4S,5S,6S,7S,9R,10E,11S,12R,14R)-6-ethenyl-14-ethyl-7-ethynyl-12-hydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,6,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one

(3R,4S,5S,6S,7S,9R,10E,11S,12R,14R)-6-ethenyl-14-ethyl-7-ethynyl-12-hydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,6,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one (PubChem CID 145467538) has the molecular formula C35H59NO8 and a molecular weight of 621.86 g/mol. Its IUPAC name is (3R,4S,5S,6S,7S,9R,10E,11S,12R,14R)-6-ethenyl-14-ethyl-7-ethynyl-12-hydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,6,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6S,7S,9R,10E,11S,12R,14R)-6-ethenyl-14-ethyl-7-ethynyl-12-hydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,6,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one
• PubChem CID: 145467538
• Molecular Formula: C35H59NO8
• Molecular Weight: 621.86 g/mol
• Exact Mass: 621.42
• IUPAC Name: (3R,4S,5S,6S,7S,9R,10E,11S,12R,14R)-6-ethenyl-14-ethyl-7-ethynyl-12-hydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,6,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one
• SMILES: C#C[C@@]1(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)C(C)(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@]1(C)C=C
• InChI: InChI=1S/C35H59NO8/c1-15-26-32(9,10)29(37)22(6)28(36-40)20(4)18-35(17-3,42-14)33(11,16-2)23(7)27(21(5)31(39)44-26)25-19-34(12,41-13)30(38)24(8)43-25/h3,16,20-27,29-30,37-38,40H,2,15,18-19H2,1,4-14H3/b36-28+/t20-,21-,22+,23+,24+,25?,26-,27-,29-,30+,33+,34-,35-/m1/s1
• InChIKey: ADHHRXLKZXDITE-SXHCXFIBSA-N
• XLogP: 5.24
• TPSA: 127.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.86
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,6S,7S,9R,10E,11S,12R,14R)-6-ethenyl-14-ethyl-7-ethynyl-12-hydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,6,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one?

The IUPAC name of (3R,4S,5S,6S,7S,9R,10E,11S,12R,14R)-6-ethenyl-14-ethyl-7-ethynyl-12-hydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,6,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one (CID 145467538) is (3R,4S,5S,6S,7S,9R,10E,11S,12R,14R)-6-ethenyl-14-ethyl-7-ethynyl-12-hydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,6,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,4S,5S,6S,7S,9R,10E,11S,12R,14R)-6-ethenyl-14-ethyl-7-ethynyl-12-hydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,6,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,4S,5S,6S,7S,9R,10E,11S,12R,14R)-6-ethenyl-14-ethyl-7-ethynyl-12-hydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,6,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one is C#C[C@@]1(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)C(C)(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@]1(C)C=C.

What is the InChIKey of (3R,4S,5S,6S,7S,9R,10E,11S,12R,14R)-6-ethenyl-14-ethyl-7-ethynyl-12-hydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,6,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one?

The InChIKey is ADHHRXLKZXDITE-SXHCXFIBSA-N. The full InChI is InChI=1S/C35H59NO8/c1-15-26-32(9,10)29(37)22(6)28(36-40)20(4)18-35(17-3,42-14)33(11,16-2)23(7)27(21(5)31(39)44-26)25-19-34(12,41-13)30(38)24(8)43-25/h3,16,20-27,29-30,37-38,40H,2,15,18-19H2,1,4-14H3/b36-28+/t20-,21-,22+,23+,24+,25?,26-,27-,29-,30+,33+,34-,35-/m1/s1.

What are the key properties of (3R,4S,5S,6S,7S,9R,10E,11S,12R,14R)-6-ethenyl-14-ethyl-7-ethynyl-12-hydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,6,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one?

(3R,4S,5S,6S,7S,9R,10E,11S,12R,14R)-6-ethenyl-14-ethyl-7-ethynyl-12-hydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,6,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one has a molecular weight of 621.86 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6S,7S,9R,10E,11S,12R,14R)-6-ethenyl-14-ethyl-7-ethynyl-12-hydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,6,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 145467538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).