(1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C44H64FN5O10 — CID 18388965

About (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 18388965) has the molecular formula C44H64FN5O10 and a molecular weight of 842.02 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 18388965
• Molecular Formula: C44H64FN5O10
• Molecular Weight: 842.02 g/mol
• Exact Mass: 841.46
• IUPAC Name: (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: C=CCN[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5cccnc5)c4)C3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@H]1O
• InChI: InChI=1S/C44H64FN5O10/c1-11-17-47-31-21-27(4)57-39(35(31)52)59-38-29(6)37(53)43(8,45)40(54)58-33(12-2)44(9)36(28(5)34(51)26(3)22-42(38,7)56-10)50(41(55)60-44)20-14-13-19-49-24-32(48-25-49)30-16-15-18-46-23-30/h11,15-16,18,23-29,31,33,35-36,38-39,47,52H,1,12-14,17,19-22H2,2-10H3/t26-,27-,28+,29+,31+,33-,35+,36?,38-,39+,42-,43+,44-/m1/s1
• InChIKey: RVBSGZUIEVIJNS-CTVOMRRISA-N
• XLogP: 5.24
• TPSA: 180.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.02
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 18388965) is (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is C=CCN[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5cccnc5)c4)C3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@H]1O.

What is the InChIKey of (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is RVBSGZUIEVIJNS-CTVOMRRISA-N. The full InChI is InChI=1S/C44H64FN5O10/c1-11-17-47-31-21-27(4)57-39(35(31)52)59-38-29(6)37(53)43(8,45)40(54)58-33(12-2)44(9)36(28(5)34(51)26(3)22-42(38,7)56-10)50(41(55)60-44)20-14-13-19-49-24-32(48-25-49)30-16-15-18-46-23-30/h11,15-16,18,23-29,31,33,35-36,38-39,47,52H,1,12-14,17,19-22H2,2-10H3/t26-,27-,28+,29+,31+,33-,35+,36?,38-,39+,42-,43+,44-/m1/s1.

What are the key properties of (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 842.02 g/mol, XLogP of 5.24, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 18388965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).