[(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate

C44H64N4O12S — CID 24876177

About [(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate

[(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate (PubChem CID 24876177) has the molecular formula C44H64N4O12S and a molecular weight of 873.08 g/mol. Its IUPAC name is [(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate
• PubChem CID: 24876177
• Molecular Formula: C44H64N4O12S
• Molecular Weight: 873.08 g/mol
• Exact Mass: 872.42
• IUPAC Name: [(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N\OC(C)=O)[C@H](C)[C@@H](OC/C(=N/OCc3ccc(-c4ccccn4)s3)CO2)[C@]1(C)O
• InChI: InChI=1S/C44H64N4O12S/c1-12-35-44(9,53)40-26(4)36(47-60-29(7)49)24(2)20-43(8,55-22-30(21-54-40)46-56-23-31-16-17-34(61-31)32-15-13-14-18-45-32)39(27(5)37(50)28(6)41(52)58-35)59-42-38(51)33(48(10)11)19-25(3)57-42/h13-18,24-28,33,35,38-40,42,51,53H,12,19-23H2,1-11H3/b46-30-,47-36+/t24-,25-,26+,27+,28-,33+,35-,38-,39-,40-,42+,43-,44-/m1/s1
• InChIKey: QOQYNLPBIOHSDK-NCNPWQLXSA-N
• XLogP: 5.18
• TPSA: 197.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.08
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate?

The IUPAC name of [(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate (CID 24876177) is [(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate?

The canonical SMILES for [(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N\OC(C)=O)[C@H](C)[C@@H](OC/C(=N/OCc3ccc(-c4ccccn4)s3)CO2)[C@]1(C)O.

What is the InChIKey of [(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate?

The InChIKey is QOQYNLPBIOHSDK-NCNPWQLXSA-N. The full InChI is InChI=1S/C44H64N4O12S/c1-12-35-44(9,53)40-26(4)36(47-60-29(7)49)24(2)20-43(8,55-22-30(21-54-40)46-56-23-31-16-17-34(61-31)32-15-13-14-18-45-32)39(27(5)37(50)28(6)41(52)58-35)59-42-38(51)33(48(10)11)19-25(3)57-42/h13-18,24-28,33,35,38-40,42,51,53H,12,19-23H2,1-11H3/b46-30-,47-36+/t24-,25-,26+,27+,28-,33+,35-,38-,39-,40-,42+,43-,44-/m1/s1.

What are the key properties of [(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate?

[(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate has a molecular weight of 873.08 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate is sourced from PubChem (CID 24876177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).