(3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C39H71NO12 — CID 71052459

About (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 71052459) has the molecular formula C39H71NO12 and a molecular weight of 745.99 g/mol. Its IUPAC name is (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 71052459
• Molecular Formula: C39H71NO12
• Molecular Weight: 745.99 g/mol
• Exact Mass: 745.50
• IUPAC Name: (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@H](C)[C@H](O)[C@@](C)(OC)C2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C39H71NO12/c1-15-28-39(10,46)33(44)23(5)29(41)21(3)18-38(9,48-14)34(52-36-30(42)27(40(11)12)17-22(4)49-36)24(6)31(25(7)35(45)51-28)50-26-16-20(2)32(43)37(8,19-26)47-13/h20-28,30-34,36,42-44,46H,15-19H2,1-14H3/t20-,21-,22-,23+,24?,25-,26-,27+,28-,30-,31+,32+,33-,34-,36+,37+,38-,39-/m1/s1
• InChIKey: JNBJAHHMCYFCLU-KXCKFNFJSA-N
• XLogP: 3.10
• TPSA: 173.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.99
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 71052459) is (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@H](C)[C@H](O)[C@@](C)(OC)C2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The InChIKey is JNBJAHHMCYFCLU-KXCKFNFJSA-N. The full InChI is InChI=1S/C39H71NO12/c1-15-28-39(10,46)33(44)23(5)29(41)21(3)18-38(9,48-14)34(52-36-30(42)27(40(11)12)17-22(4)49-36)24(6)31(25(7)35(45)51-28)50-26-16-20(2)32(43)37(8,19-26)47-13/h20-28,30-34,36,42-44,46H,15-19H2,1-14H3/t20-,21-,22-,23+,24?,25-,26-,27+,28-,30-,31+,32+,33-,34-,36+,37+,38-,39-/m1/s1.

What are the key properties of (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

(3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 745.99 g/mol, XLogP of 3.10, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 71052459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).