(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylbut-3-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

C44H75NO12 — CID 163961146

About (1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylbut-3-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylbut-3-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 163961146) has the molecular formula C44H75NO12 and a molecular weight of 810.08 g/mol. Its IUPAC name is (1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylbut-3-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylbut-3-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
• PubChem CID: 163961146
• Molecular Formula: C44H75NO12
• Molecular Weight: 810.08 g/mol
• Exact Mass: 809.53
• IUPAC Name: (1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylbut-3-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
• SMILES: C=C(C)CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(C3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)C[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O
• InChI: InChI=1S/C44H75NO12/c1-16-33-44(12)30(20-34(46)57-44)26(6)36(47)24(4)21-43(11,52-15)39(56-41-37(48)31(19-25(5)53-41)45(13)18-17-23(2)3)27(7)35(28(8)40(50)55-33)32-22-42(10,51-14)38(49)29(9)54-32/h24-33,35,37-39,41,48-49H,2,16-22H2,1,3-15H3/t24-,25-,26-,27+,28-,29+,30-,31+,32?,33-,35?,37-,38+,39-,41+,42-,43-,44+/m1/s1
• InChIKey: SHOIHWMWLJUXEV-FUQKPGPBSA-N
• XLogP: 5.26
• TPSA: 159.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.08
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylbut-3-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The IUPAC name of (1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylbut-3-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 163961146) is (1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylbut-3-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

What is the SMILES notation for (1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylbut-3-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The canonical SMILES for (1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylbut-3-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is C=C(C)CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(C3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)C[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O.

What is the InChIKey of (1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylbut-3-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The InChIKey is SHOIHWMWLJUXEV-FUQKPGPBSA-N. The full InChI is InChI=1S/C44H75NO12/c1-16-33-44(12)30(20-34(46)57-44)26(6)36(47)24(4)21-43(11,52-15)39(56-41-37(48)31(19-25(5)53-41)45(13)18-17-23(2)3)27(7)35(28(8)40(50)55-33)32-22-42(10,51-14)38(49)29(9)54-32/h24-33,35,37-39,41,48-49H,2,16-22H2,1,3-15H3/t24-,25-,26-,27+,28-,29+,30-,31+,32?,33-,35?,37-,38+,39-,41+,42-,43-,44+/m1/s1.

What are the key properties of (1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylbut-3-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylbut-3-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 810.08 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylbut-3-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 163961146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).