(1S,2R,7R,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-[5-(1H-pyrrol-2-yl)-2-pyridinyl]prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione

C44H60FN3O9 — CID 10259712

About (1S,2R,7R,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-[5-(1H-pyrrol-2-yl)-2-pyridinyl]prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione

(1S,2R,7R,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-[5-(1H-pyrrol-2-yl)-2-pyridinyl]prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione (PubChem CID 10259712) has the molecular formula C44H60FN3O9 and a molecular weight of 793.97 g/mol. Its IUPAC name is (1S,2R,7R,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-[5-(1H-pyrrol-2-yl)-2-pyridinyl]prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione.

Molecular Properties

• Compound Name: (1S,2R,7R,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-[5-(1H-pyrrol-2-yl)-2-pyridinyl]prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione
• PubChem CID: 10259712
• Molecular Formula: C44H60FN3O9
• Molecular Weight: 793.97 g/mol
• Exact Mass: 793.43
• IUPAC Name: (1S,2R,7R,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-[5-(1H-pyrrol-2-yl)-2-pyridinyl]prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione
• SMILES: C=C1CO[C@]2(C)[C@@H](CC)OC(=O)C(C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OCC#Cc3ccc(-c4ccc[nH]4)cn3)C[C@@H](C)C(=O)C(C)[C@H]12
• InChI: InChI=1S/C44H60FN3O9/c1-12-34-44(9)35(26(3)24-54-44)28(5)36(49)25(2)22-42(7,53-20-14-15-31-18-17-30(23-47-31)32-16-13-19-46-32)39(29(6)38(51)43(8,45)41(52)56-34)57-40-37(50)33(48(10)11)21-27(4)55-40/h13,16-19,23,25,27-29,33-35,37,39-40,46,50H,3,12,20-22,24H2,1-2,4-11H3/t25-,27-,28?,29+,33+,34-,35+,37-,39-,40+,42-,43?,44-/m1/s1
• InChIKey: ZZIFKXLMCVUZMN-WTWCGSHVSA-N
• XLogP: 5.48
• TPSA: 149.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.97
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-[5-(1H-pyrrol-2-yl)-2-pyridinyl]prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione?

The IUPAC name of (1S,2R,7R,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-[5-(1H-pyrrol-2-yl)-2-pyridinyl]prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione (CID 10259712) is (1S,2R,7R,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-[5-(1H-pyrrol-2-yl)-2-pyridinyl]prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione.

What is the SMILES notation for (1S,2R,7R,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-[5-(1H-pyrrol-2-yl)-2-pyridinyl]prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione?

The canonical SMILES for (1S,2R,7R,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-[5-(1H-pyrrol-2-yl)-2-pyridinyl]prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione is C=C1CO[C@]2(C)[C@@H](CC)OC(=O)C(C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OCC#Cc3ccc(-c4ccc[nH]4)cn3)C[C@@H](C)C(=O)C(C)[C@H]12.

What is the InChIKey of (1S,2R,7R,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-[5-(1H-pyrrol-2-yl)-2-pyridinyl]prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione?

The InChIKey is ZZIFKXLMCVUZMN-WTWCGSHVSA-N. The full InChI is InChI=1S/C44H60FN3O9/c1-12-34-44(9)35(26(3)24-54-44)28(5)36(49)25(2)22-42(7,53-20-14-15-31-18-17-30(23-47-31)32-16-13-19-46-32)39(29(6)38(51)43(8,45)41(52)56-34)57-40-37(50)33(48(10)11)21-27(4)55-40/h13,16-19,23,25,27-29,33-35,37,39-40,46,50H,3,12,20-22,24H2,1-2,4-11H3/t25-,27-,28?,29+,33+,34-,35+,37-,39-,40+,42-,43?,44-/m1/s1.

What are the key properties of (1S,2R,7R,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-[5-(1H-pyrrol-2-yl)-2-pyridinyl]prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione?

(1S,2R,7R,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-[5-(1H-pyrrol-2-yl)-2-pyridinyl]prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione has a molecular weight of 793.97 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,8R,9R,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-[5-(1H-pyrrol-2-yl)-2-pyridinyl]prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione is sourced from PubChem (CID 10259712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).