(3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one

C38H74N2O12 — CID 91122770

About (3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one

(3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one (PubChem CID 91122770) has the molecular formula C38H74N2O12 and a molecular weight of 751.01 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one
• PubChem CID: 91122770
• Molecular Formula: C38H74N2O12
• Molecular Weight: 751.01 g/mol
• Exact Mass: 750.52
• IUPAC Name: (3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one
• SMILES: CC[C@@H](O)[C@@](C)(O)[C@H](O)[C@@H](C)NC[C@H](C)CC(C)(O)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)[C@H](OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(C)=O
• InChI: InChI=1S/C38H74N2O12/c1-15-28(42)38(11,47)32(44)24(6)39-19-20(2)17-36(9,46)34(52-35-30(43)27(40(12)13)16-21(3)49-35)23(5)31(22(4)25(7)41)51-29-18-37(10,48-14)33(45)26(8)50-29/h20-24,26-35,39,42-47H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,26+,27+,28-,29?,30-,31-,32-,33+,34-,35?,36?,37-,38-/m1/s1
• InChIKey: GACAWRDIUKAXLQ-MWNZGQOTSA-N
• XLogP: 1.58
• TPSA: 199.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.01
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one?

The IUPAC name of (3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one (CID 91122770) is (3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one.

What is the SMILES notation for (3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one?

The canonical SMILES for (3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one is CC[C@@H](O)[C@@](C)(O)[C@H](O)[C@@H](C)NC[C@H](C)CC(C)(O)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)[C@H](OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(C)=O.

What is the InChIKey of (3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one?

The InChIKey is GACAWRDIUKAXLQ-MWNZGQOTSA-N. The full InChI is InChI=1S/C38H74N2O12/c1-15-28(42)38(11,47)32(44)24(6)39-19-20(2)17-36(9,46)34(52-35-30(43)27(40(12)13)16-21(3)49-35)23(5)31(22(4)25(7)41)51-29-18-37(10,48-14)33(45)26(8)50-29/h20-24,26-35,39,42-47H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,26+,27+,28-,29?,30-,31-,32-,33+,34-,35?,36?,37-,38-/m1/s1.

What are the key properties of (3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one?

(3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one has a molecular weight of 751.01 g/mol, XLogP of 1.58, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one is sourced from PubChem (CID 91122770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).