[(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate

C38H59N3O12 — CID 11050935

About [(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate

[(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate (PubChem CID 11050935) has the molecular formula C38H59N3O12 and a molecular weight of 749.90 g/mol. Its IUPAC name is [(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate.

Molecular Properties

• Compound Name: [(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
• PubChem CID: 11050935
• Molecular Formula: C38H59N3O12
• Molecular Weight: 749.90 g/mol
• Exact Mass: 749.41
• IUPAC Name: [(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C38H59N3O12/c1-12-27-38(8)33(52-36(45)53-38)22(4)29(40-46)20(2)18-37(7,47-11)32(51-35-30(43)26(41(9)10)16-21(3)48-35)23(5)31(24(6)34(44)49-27)50-28(42)17-25-14-13-15-39-19-25/h13-15,19-24,26-27,30-33,35,43,46H,12,16-18H2,1-11H3/b40-29+/t20-,21-,22+,23?,24-,26+,27-,30-,31+,32-,33-,35+,37+,38-/m1/s1
• InChIKey: SFJZQWCABNECIG-NXYQAPBXSA-N
• XLogP: 4.15
• TPSA: 184.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.90
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate?

The IUPAC name of [(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate (CID 11050935) is [(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate.

What is the SMILES notation for [(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate?

The canonical SMILES for [(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of [(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate?

The InChIKey is SFJZQWCABNECIG-NXYQAPBXSA-N. The full InChI is InChI=1S/C38H59N3O12/c1-12-27-38(8)33(52-36(45)53-38)22(4)29(40-46)20(2)18-37(7,47-11)32(51-35-30(43)26(41(9)10)16-21(3)48-35)23(5)31(24(6)34(44)49-27)50-28(42)17-25-14-13-15-39-19-25/h13-15,19-24,26-27,30-33,35,43,46H,12,16-18H2,1-11H3/b40-29+/t20-,21-,22+,23?,24-,26+,27-,30-,31+,32-,33-,35+,37+,38-/m1/s1.

What are the key properties of [(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate?

[(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate has a molecular weight of 749.90 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate is sourced from PubChem (CID 11050935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).