(7R,8S,13R,14R,15S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14,15-trihydroxy-5-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-4,6,8,13,16-pentamethyl-2-oxa-12-azabicyclo[13.1.0]hexadecan-3-one

C39H73N3O12 — CID 71155919

About (7R,8S,13R,14R,15S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14,15-trihydroxy-5-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-4,6,8,13,16-pentamethyl-2-oxa-12-azabicyclo[13.1.0]hexadecan-3-one

(7R,8S,13R,14R,15S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14,15-trihydroxy-5-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-4,6,8,13,16-pentamethyl-2-oxa-12-azabicyclo[13.1.0]hexadecan-3-one (PubChem CID 71155919) has the molecular formula C39H73N3O12 and a molecular weight of 776.02 g/mol. Its IUPAC name is (7R,8S,13R,14R,15S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14,15-trihydroxy-5-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-4,6,8,13,16-pentamethyl-2-oxa-12-azabicyclo[13.1.0]hexadecan-3-one.

Molecular Properties

• Compound Name: (7R,8S,13R,14R,15S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14,15-trihydroxy-5-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-4,6,8,13,16-pentamethyl-2-oxa-12-azabicyclo[13.1.0]hexadecan-3-one
• PubChem CID: 71155919
• Molecular Formula: C39H73N3O12
• Molecular Weight: 776.02 g/mol
• Exact Mass: 775.52
• IUPAC Name: (7R,8S,13R,14R,15S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14,15-trihydroxy-5-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-4,6,8,13,16-pentamethyl-2-oxa-12-azabicyclo[13.1.0]hexadecan-3-one
• SMILES: CCCNC[C@]1(O)C(C)OC(OC2C(C)C(=O)OC3C(C)[C@]3(O)[C@H](O)[C@@H](C)NCCC[C@](C)(O)[C@H](OC3OC(C)CC(N(C)C)[C@H]3O)C2C)C[C@@]1(C)OC
• InChI: InChI=1S/C39H73N3O12/c1-13-16-40-20-38(47)26(7)51-28(19-37(38,9)49-12)52-30-22(3)32(54-35-29(43)27(42(10)11)18-21(2)50-35)36(8,46)15-14-17-41-25(6)31(44)39(48)24(5)33(39)53-34(45)23(30)4/h21-33,35,40-41,43-44,46-48H,13-20H2,1-12H3/t21?,22?,23?,24?,25-,26?,27?,28?,29-,30?,31-,32-,33?,35?,36+,37-,38+,39+/m1/s1
• InChIKey: ZBYFKCWXGYVWNE-BNVMKOOUSA-N
• XLogP: 0.90
• TPSA: 200.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.02
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,8S,13R,14R,15S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14,15-trihydroxy-5-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-4,6,8,13,16-pentamethyl-2-oxa-12-azabicyclo[13.1.0]hexadecan-3-one?

The IUPAC name of (7R,8S,13R,14R,15S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14,15-trihydroxy-5-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-4,6,8,13,16-pentamethyl-2-oxa-12-azabicyclo[13.1.0]hexadecan-3-one (CID 71155919) is (7R,8S,13R,14R,15S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14,15-trihydroxy-5-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-4,6,8,13,16-pentamethyl-2-oxa-12-azabicyclo[13.1.0]hexadecan-3-one.

What is the SMILES notation for (7R,8S,13R,14R,15S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14,15-trihydroxy-5-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-4,6,8,13,16-pentamethyl-2-oxa-12-azabicyclo[13.1.0]hexadecan-3-one?

The canonical SMILES for (7R,8S,13R,14R,15S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14,15-trihydroxy-5-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-4,6,8,13,16-pentamethyl-2-oxa-12-azabicyclo[13.1.0]hexadecan-3-one is CCCNC[C@]1(O)C(C)OC(OC2C(C)C(=O)OC3C(C)[C@]3(O)[C@H](O)[C@@H](C)NCCC[C@](C)(O)[C@H](OC3OC(C)CC(N(C)C)[C@H]3O)C2C)C[C@@]1(C)OC.

What is the InChIKey of (7R,8S,13R,14R,15S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14,15-trihydroxy-5-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-4,6,8,13,16-pentamethyl-2-oxa-12-azabicyclo[13.1.0]hexadecan-3-one?

The InChIKey is ZBYFKCWXGYVWNE-BNVMKOOUSA-N. The full InChI is InChI=1S/C39H73N3O12/c1-13-16-40-20-38(47)26(7)51-28(19-37(38,9)49-12)52-30-22(3)32(54-35-29(43)27(42(10)11)18-21(2)50-35)36(8,46)15-14-17-41-25(6)31(44)39(48)24(5)33(39)53-34(45)23(30)4/h21-33,35,40-41,43-44,46-48H,13-20H2,1-12H3/t21?,22?,23?,24?,25-,26?,27?,28?,29-,30?,31-,32-,33?,35?,36+,37-,38+,39+/m1/s1.

What are the key properties of (7R,8S,13R,14R,15S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14,15-trihydroxy-5-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-4,6,8,13,16-pentamethyl-2-oxa-12-azabicyclo[13.1.0]hexadecan-3-one?

(7R,8S,13R,14R,15S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14,15-trihydroxy-5-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-4,6,8,13,16-pentamethyl-2-oxa-12-azabicyclo[13.1.0]hexadecan-3-one has a molecular weight of 776.02 g/mol, XLogP of 0.90, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8S,13R,14R,15S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14,15-trihydroxy-5-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-4,6,8,13,16-pentamethyl-2-oxa-12-azabicyclo[13.1.0]hexadecan-3-one is sourced from PubChem (CID 71155919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).