(3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione

C40H72N4O11 — CID 153311406

About (3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione

(3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione (PubChem CID 153311406) has the molecular formula C40H72N4O11 and a molecular weight of 785.03 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione
• PubChem CID: 153311406
• Molecular Formula: C40H72N4O11
• Molecular Weight: 785.03 g/mol
• Exact Mass: 784.52
• IUPAC Name: (3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione
• SMILES: CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]3CCCN3C(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C40H72N4O11/c1-21(2)30-37(49)43(12)20-22(3)18-39(8,50)34(55-38-31(45)28(42(10)11)17-23(4)52-38)24(5)32(54-29-19-40(9,51-13)33(46)26(7)53-29)25(6)36(48)44-16-14-15-27(44)35(47)41-30/h21-34,38,45-46,50H,14-20H2,1-13H3,(H,41,47)/t22-,23-,24+,25-,26+,27-,28+,29+,30+,31-,32+,33+,34-,38+,39-,40-/m1/s1
• InChIKey: QCLHZPIIWVJMTA-CQBUODRTSA-N
• XLogP: 1.74
• TPSA: 179.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.03
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione?

The IUPAC name of (3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione (CID 153311406) is (3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione.

What is the SMILES notation for (3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione?

The canonical SMILES for (3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione is CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]3CCCN3C(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione?

The InChIKey is QCLHZPIIWVJMTA-CQBUODRTSA-N. The full InChI is InChI=1S/C40H72N4O11/c1-21(2)30-37(49)43(12)20-22(3)18-39(8,50)34(55-38-31(45)28(42(10)11)17-23(4)52-38)24(5)32(54-29-19-40(9,51-13)33(46)26(7)53-29)25(6)36(48)44-16-14-15-27(44)35(47)41-30/h21-34,38,45-46,50H,14-20H2,1-13H3,(H,41,47)/t22-,23-,24+,25-,26+,27-,28+,29+,30+,31-,32+,33+,34-,38+,39-,40-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione?

(3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione has a molecular weight of 785.03 g/mol, XLogP of 1.74, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione is sourced from PubChem (CID 153311406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).