(6R,7S,8S,9R,10R,12R)-N-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(1H-indol-3-ylmethyl)-6,8,10,12-tetramethyl-5-oxo-1,4-diazacyclotridecane-1-carboxamide

C48H73N5O10 — CID 153311407

About (6R,7S,8S,9R,10R,12R)-N-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(1H-indol-3-ylmethyl)-6,8,10,12-tetramethyl-5-oxo-1,4-diazacyclotridecane-1-carboxamide

(6R,7S,8S,9R,10R,12R)-N-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(1H-indol-3-ylmethyl)-6,8,10,12-tetramethyl-5-oxo-1,4-diazacyclotridecane-1-carboxamide (PubChem CID 153311407) has the molecular formula C48H73N5O10 and a molecular weight of 880.14 g/mol. Its IUPAC name is (6R,7S,8S,9R,10R,12R)-N-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(1H-indol-3-ylmethyl)-6,8,10,12-tetramethyl-5-oxo-1,4-diazacyclotridecane-1-carboxamide.

Molecular Properties

• Compound Name: (6R,7S,8S,9R,10R,12R)-N-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(1H-indol-3-ylmethyl)-6,8,10,12-tetramethyl-5-oxo-1,4-diazacyclotridecane-1-carboxamide
• PubChem CID: 153311407
• Molecular Formula: C48H73N5O10
• Molecular Weight: 880.14 g/mol
• Exact Mass: 879.54
• IUPAC Name: (6R,7S,8S,9R,10R,12R)-N-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(1H-indol-3-ylmethyl)-6,8,10,12-tetramethyl-5-oxo-1,4-diazacyclotridecane-1-carboxamide
• 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(=O)NCc3ccccc3)CC(Cc3c[nH]c4ccccc34)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C48H73N5O10/c1-28-22-47(6,58)43(63-45-40(54)38(52(8)9)20-29(2)60-45)30(3)41(62-39-23-48(7,59-10)42(55)32(5)61-39)31(4)44(56)51-35(21-34-25-49-37-19-15-14-18-36(34)37)27-53(26-28)46(57)50-24-33-16-12-11-13-17-33/h11-19,25,28-32,35,38-43,45,49,54-55,58H,20-24,26-27H2,1-10H3,(H,50,57)(H,51,56)/t28-,29-,30+,31-,32+,35?,38+,39+,40-,41+,42+,43-,45+,47-,48-/m1/s1
• InChIKey: UGKGFUHXSHYGAC-UHNHPJNHSA-N
• XLogP: 4.57
• TPSA: 187.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.14
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6R,7S,8S,9R,10R,12R)-N-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(1H-indol-3-ylmethyl)-6,8,10,12-tetramethyl-5-oxo-1,4-diazacyclotridecane-1-carboxamide?

The IUPAC name of (6R,7S,8S,9R,10R,12R)-N-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(1H-indol-3-ylmethyl)-6,8,10,12-tetramethyl-5-oxo-1,4-diazacyclotridecane-1-carboxamide (CID 153311407) is (6R,7S,8S,9R,10R,12R)-N-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(1H-indol-3-ylmethyl)-6,8,10,12-tetramethyl-5-oxo-1,4-diazacyclotridecane-1-carboxamide.

What is the SMILES notation for (6R,7S,8S,9R,10R,12R)-N-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(1H-indol-3-ylmethyl)-6,8,10,12-tetramethyl-5-oxo-1,4-diazacyclotridecane-1-carboxamide?

The canonical SMILES for (6R,7S,8S,9R,10R,12R)-N-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(1H-indol-3-ylmethyl)-6,8,10,12-tetramethyl-5-oxo-1,4-diazacyclotridecane-1-carboxamide 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(=O)NCc3ccccc3)CC(Cc3c[nH]c4ccccc34)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (6R,7S,8S,9R,10R,12R)-N-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(1H-indol-3-ylmethyl)-6,8,10,12-tetramethyl-5-oxo-1,4-diazacyclotridecane-1-carboxamide?

The InChIKey is UGKGFUHXSHYGAC-UHNHPJNHSA-N. The full InChI is InChI=1S/C48H73N5O10/c1-28-22-47(6,58)43(63-45-40(54)38(52(8)9)20-29(2)60-45)30(3)41(62-39-23-48(7,59-10)42(55)32(5)61-39)31(4)44(56)51-35(21-34-25-49-37-19-15-14-18-36(34)37)27-53(26-28)46(57)50-24-33-16-12-11-13-17-33/h11-19,25,28-32,35,38-43,45,49,54-55,58H,20-24,26-27H2,1-10H3,(H,50,57)(H,51,56)/t28-,29-,30+,31-,32+,35?,38+,39+,40-,41+,42+,43-,45+,47-,48-/m1/s1.

What are the key properties of (6R,7S,8S,9R,10R,12R)-N-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(1H-indol-3-ylmethyl)-6,8,10,12-tetramethyl-5-oxo-1,4-diazacyclotridecane-1-carboxamide?

(6R,7S,8S,9R,10R,12R)-N-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(1H-indol-3-ylmethyl)-6,8,10,12-tetramethyl-5-oxo-1,4-diazacyclotridecane-1-carboxamide has a molecular weight of 880.14 g/mol, XLogP of 4.57, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S,8S,9R,10R,12R)-N-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(1H-indol-3-ylmethyl)-6,8,10,12-tetramethyl-5-oxo-1,4-diazacyclotridecane-1-carboxamide is sourced from PubChem (CID 153311407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).