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

C35H63NO11 — CID 57394883

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

(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 57394883) has the molecular formula C35H63NO11 and a molecular weight of 673.89 g/mol. Its IUPAC name is (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 57394883
• Molecular Formula: C35H63NO11
• Molecular Weight: 673.89 g/mol
• Exact Mass: 673.44
• IUPAC Name: (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione
• SMILES: CO[C@H]1C[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@@H](C)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C35H63NO11/c1-16-13-17(2)32(47-35-31(40)25(36(10)11)14-18(3)43-35)21(6)33(46-27-15-26(42-12)30(39)24(9)44-27)22(7)34(41)45-23(8)19(4)29(38)20(5)28(16)37/h16-27,29-33,35,38-40H,13-15H2,1-12H3/t16-,17-,18+,19-,20-,21+,22+,23+,24-,25-,26-,27-,29-,30-,31+,32-,33-,35-/m0/s1
• InChIKey: HMWRDHJSNPHWRP-FOWLLSGPSA-N
• XLogP: 2.78
• TPSA: 153.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.89
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione (CID 57394883) is (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione.

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

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

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

The InChIKey is HMWRDHJSNPHWRP-FOWLLSGPSA-N. The full InChI is InChI=1S/C35H63NO11/c1-16-13-17(2)32(47-35-31(40)25(36(10)11)14-18(3)43-35)21(6)33(46-27-15-26(42-12)30(39)24(9)44-27)22(7)34(41)45-23(8)19(4)29(38)20(5)28(16)37/h16-27,29-33,35,38-40H,13-15H2,1-12H3/t16-,17-,18+,19-,20-,21+,22+,23+,24-,25-,26-,27-,29-,30-,31+,32-,33-,35-/m0/s1.

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

(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 673.89 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 57394883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).