(2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide

C45H79N3O10 — CID 58699827

About (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide

(2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 58699827) has the molecular formula C45H79N3O10 and a molecular weight of 822.14 g/mol. Its IUPAC name is (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
• PubChem CID: 58699827
• Molecular Formula: C45H79N3O10
• Molecular Weight: 822.14 g/mol
• Exact Mass: 821.58
• IUPAC Name: (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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(CCCNC(=O)[C@H](C)c2ccc(CC(C)C)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C45H79N3O10/c1-14-36-45(11,55)39(51)32(9)48(21-15-20-46-41(52)29(6)34-18-16-33(17-19-34)22-26(2)3)25-27(4)24-44(10,54)40(30(7)37(49)31(8)42(53)57-36)58-43-38(50)35(47(12)13)23-28(5)56-43/h16-19,26-32,35-40,43,49-51,54-55H,14-15,20-25H2,1-13H3,(H,46,52)/t27-,28-,29-,30+,31-,32-,35+,36-,37+,38-,39-,40-,43+,44-,45-/m1/s1
• InChIKey: XNJLNYVVAGOICH-YKDDOYLBSA-N
• XLogP: 3.85
• TPSA: 181.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.14
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

The IUPAC name of (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 58699827) is (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

What is the SMILES notation for (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

The canonical SMILES for (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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(CCCNC(=O)[C@H](C)c2ccc(CC(C)C)cc2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

The InChIKey is XNJLNYVVAGOICH-YKDDOYLBSA-N. The full InChI is InChI=1S/C45H79N3O10/c1-14-36-45(11,55)39(51)32(9)48(21-15-20-46-41(52)29(6)34-18-16-33(17-19-34)22-26(2)3)25-27(4)24-44(10,54)40(30(7)37(49)31(8)42(53)57-36)58-43-38(50)35(47(12)13)23-28(5)56-43/h16-19,26-32,35-40,43,49-51,54-55H,14-15,20-25H2,1-13H3,(H,46,52)/t27-,28-,29-,30+,31-,32-,35+,36-,37+,38-,39-,40-,43+,44-,45-/m1/s1.

What are the key properties of (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

(2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 822.14 g/mol, XLogP of 3.85, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 58699827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).