(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-13-[(E)-4-phenylbut-2-enoxy]-1-oxa-6-azacyclopentadecan-15-one

C41H70N2O9 — CID 25029266

About (2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-13-[(E)-4-phenylbut-2-enoxy]-1-oxa-6-azacyclopentadecan-15-one

(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-13-[(E)-4-phenylbut-2-enoxy]-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 25029266) has the molecular formula C41H70N2O9 and a molecular weight of 735.02 g/mol. Its IUPAC name is (2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-13-[(E)-4-phenylbut-2-enoxy]-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-13-[(E)-4-phenylbut-2-enoxy]-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 25029266
• Molecular Formula: C41H70N2O9
• Molecular Weight: 735.02 g/mol
• Exact Mass: 734.51
• IUPAC Name: (2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-13-[(E)-4-phenylbut-2-enoxy]-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC/C=C/Cc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@]1(C)O
• InChI: InChI=1S/C41H70N2O9/c1-13-33-41(8,47)37(48-12)30(6)43(11)25-26(2)24-40(7,46)36(52-39-34(44)32(42(9)10)23-27(3)50-39)28(4)35(29(5)38(45)51-33)49-22-18-17-21-31-19-15-14-16-20-31/h14-20,26-30,32-37,39,44,46-47H,13,21-25H2,1-12H3/b18-17+/t26-,27-,28+,29-,30-,32+,33-,34-,35+,36-,37-,39+,40-,41-/m1/s1
• InChIKey: IDROFMYDGCKXKZ-FUYSPMMVSA-N
• XLogP: 4.45
• TPSA: 130.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.02
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-13-[(E)-4-phenylbut-2-enoxy]-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-13-[(E)-4-phenylbut-2-enoxy]-1-oxa-6-azacyclopentadecan-15-one (CID 25029266) is (2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-13-[(E)-4-phenylbut-2-enoxy]-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-13-[(E)-4-phenylbut-2-enoxy]-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-13-[(E)-4-phenylbut-2-enoxy]-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC/C=C/Cc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@]1(C)O.

What is the InChIKey of (2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-13-[(E)-4-phenylbut-2-enoxy]-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is IDROFMYDGCKXKZ-FUYSPMMVSA-N. The full InChI is InChI=1S/C41H70N2O9/c1-13-33-41(8,47)37(48-12)30(6)43(11)25-26(2)24-40(7,46)36(52-39-34(44)32(42(9)10)23-27(3)50-39)28(4)35(29(5)38(45)51-33)49-22-18-17-21-31-19-15-14-16-20-31/h14-20,26-30,32-37,39,44,46-47H,13,21-25H2,1-12H3/b18-17+/t26-,27-,28+,29-,30-,32+,33-,34-,35+,36-,37-,39+,40-,41-/m1/s1.

What are the key properties of (2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-13-[(E)-4-phenylbut-2-enoxy]-1-oxa-6-azacyclopentadecan-15-one?

(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-13-[(E)-4-phenylbut-2-enoxy]-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 735.02 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-13-[(E)-4-phenylbut-2-enoxy]-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 25029266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).