(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione

C40H71NO12 — CID 163000544

About (3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione (PubChem CID 163000544) has the molecular formula C40H71NO12 and a molecular weight of 758.00 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione
• PubChem CID: 163000544
• Molecular Formula: C40H71NO12
• Molecular Weight: 758.00 g/mol
• Exact Mass: 757.50
• IUPAC Name: (3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione
• 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)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C3CC(C)C3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C40H71NO12/c1-19-14-27(15-19)34-23(5)31(43)22(4)30(42)20(2)17-39(9,47)36(53-38-32(44)28(41(11)12)16-21(3)49-38)24(6)33(25(7)37(46)52-34)51-29-18-40(10,48-13)35(45)26(8)50-29/h19-29,31-36,38,43-45,47H,14-18H2,1-13H3/t19?,20-,21-,22+,23-,24+,25-,26+,27?,28+,29+,31-,32-,33+,34+,35+,36-,38+,39+,40-/m1/s1
• InChIKey: HOMBQUINDCIKEH-GDWSVPNASA-N
• XLogP: 3.31
• TPSA: 173.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.00
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione (CID 163000544) is (3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione 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)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C3CC(C)C3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione?

The InChIKey is HOMBQUINDCIKEH-GDWSVPNASA-N. The full InChI is InChI=1S/C40H71NO12/c1-19-14-27(15-19)34-23(5)31(43)22(4)30(42)20(2)17-39(9,47)36(53-38-32(44)28(41(11)12)16-21(3)49-38)24(6)33(25(7)37(46)52-34)51-29-18-40(10,48-13)35(45)26(8)50-29/h19-29,31-36,38,43-45,47H,14-18H2,1-13H3/t19?,20-,21-,22+,23-,24+,25-,26+,27?,28+,29+,31-,32-,33+,34+,35+,36-,38+,39+,40-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione?

(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione has a molecular weight of 758.00 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 163000544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).