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

C39H69NO13 — CID 71030806

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

(3R,5R,7S,9R,11R,12R,13S,14R)-7-[(Z)-2-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]ethenyl]-14-ethyl-6,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 71030806) has the molecular formula C39H69NO13 and a molecular weight of 759.97 g/mol. Its IUPAC name is (3R,5R,7S,9R,11R,12R,13S,14R)-7-[(Z)-2-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]ethenyl]-14-ethyl-6,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,5R,7S,9R,11R,12R,13S,14R)-7-[(Z)-2-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]ethenyl]-14-ethyl-6,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 71030806
• Molecular Formula: C39H69NO13
• Molecular Weight: 759.97 g/mol
• Exact Mass: 759.48
• IUPAC Name: (3R,5R,7S,9R,11R,12R,13S,14R)-7-[(Z)-2-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]ethenyl]-14-ethyl-6,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)C(O)[C@](/C=C\C2OC(C)CC(N(C)C)C2O)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C39H69NO13/c1-14-28-38(9,47)33(43)22(4)30(41)20(2)18-39(49-13,16-15-27-31(42)26(40(10)11)17-21(3)50-27)34(44)23(5)32(24(6)36(46)52-28)53-29-19-37(8,48-12)35(45)25(7)51-29/h15-16,20-29,31-35,42-45,47H,14,17-19H2,1-13H3/b16-15-/t20-,21?,22+,23+,24-,25?,26?,27?,28-,29?,31?,32?,33-,34?,35?,37?,38-,39-/m1/s1
• InChIKey: QYQHTQKXBRHZIQ-QPUSMOGTSA-N
• XLogP: 1.99
• TPSA: 193.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.97
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,5R,7S,9R,11R,12R,13S,14R)-7-[(Z)-2-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]ethenyl]-14-ethyl-6,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione (CID 71030806) is (3R,5R,7S,9R,11R,12R,13S,14R)-7-[(Z)-2-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]ethenyl]-14-ethyl-6,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione.

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

The canonical SMILES for (3R,5R,7S,9R,11R,12R,13S,14R)-7-[(Z)-2-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]ethenyl]-14-ethyl-6,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)C(OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)C(O)[C@](/C=C\C2OC(C)CC(N(C)C)C2O)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is QYQHTQKXBRHZIQ-QPUSMOGTSA-N. The full InChI is InChI=1S/C39H69NO13/c1-14-28-38(9,47)33(43)22(4)30(41)20(2)18-39(49-13,16-15-27-31(42)26(40(10)11)17-21(3)50-27)34(44)23(5)32(24(6)36(46)52-28)53-29-19-37(8,48-12)35(45)25(7)51-29/h15-16,20-29,31-35,42-45,47H,14,17-19H2,1-13H3/b16-15-/t20-,21?,22+,23+,24-,25?,26?,27?,28-,29?,31?,32?,33-,34?,35?,37?,38-,39-/m1/s1.

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

(3R,5R,7S,9R,11R,12R,13S,14R)-7-[(Z)-2-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]ethenyl]-14-ethyl-6,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 759.97 g/mol, XLogP of 1.99, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,7S,9R,11R,12R,13S,14R)-7-[(Z)-2-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]ethenyl]-14-ethyl-6,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 71030806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).