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

C44H61N3O9 — CID 11764204

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

(1S,2R,7R,8R,9R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione (PubChem CID 11764204) has the molecular formula C44H61N3O9 and a molecular weight of 775.98 g/mol. Its IUPAC name is (1S,2R,7R,8R,9R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione.

Molecular Properties

• Compound Name: (1S,2R,7R,8R,9R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione
• PubChem CID: 11764204
• Molecular Formula: C44H61N3O9
• Molecular Weight: 775.98 g/mol
• Exact Mass: 775.44
• IUPAC Name: (1S,2R,7R,8R,9R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-(5-pyridin-3-yl-1H-pyrrol-2-yl)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)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(-c4cccnc4)[nH]3)CC(C)C(=O)C(C)[C@H]12
• InChI: InChI=1S/C44H61N3O9/c1-12-35-44(9)36(26(3)24-53-44)28(5)37(48)25(2)22-43(8,52-20-14-16-32-17-18-33(46-32)31-15-13-19-45-23-31)40(29(6)38(49)30(7)41(51)55-35)56-42-39(50)34(47(10)11)21-27(4)54-42/h13,15,17-19,23,25,27-30,34-36,39-40,42,46,50H,3,12,20-22,24H2,1-2,4-11H3/t25?,27-,28?,29+,30?,34+,35-,36+,39-,40-,42+,43-,44-/m1/s1
• InChIKey: HRGLBAOFOXWLJV-RPBAXAMISA-N
• XLogP: 5.38
• TPSA: 149.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.98
LogP ≤ 5	5.38
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,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione?

The IUPAC name of (1S,2R,7R,8R,9R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione (CID 11764204) is (1S,2R,7R,8R,9R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-(5-pyridin-3-yl-1H-pyrrol-2-yl)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,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione?

The canonical SMILES for (1S,2R,7R,8R,9R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-(5-pyridin-3-yl-1H-pyrrol-2-yl)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)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(-c4cccnc4)[nH]3)CC(C)C(=O)C(C)[C@H]12.

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

The InChIKey is HRGLBAOFOXWLJV-RPBAXAMISA-N. The full InChI is InChI=1S/C44H61N3O9/c1-12-35-44(9)36(26(3)24-53-44)28(5)37(48)25(2)22-43(8,52-20-14-16-32-17-18-33(46-32)31-15-13-19-45-23-31)40(29(6)38(49)30(7)41(51)55-35)56-42-39(50)34(47(10)11)21-27(4)54-42/h13,15,17-19,23,25,27-30,34-36,39-40,42,46,50H,3,12,20-22,24H2,1-2,4-11H3/t25?,27-,28?,29+,30?,34+,35-,36+,39-,40-,42+,43-,44-/m1/s1.

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

(1S,2R,7R,8R,9R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione has a molecular weight of 775.98 g/mol, XLogP of 5.38, 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,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-ynoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione is sourced from PubChem (CID 11764204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).