(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

C39H71NO12 — CID 167376472

About (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (PubChem CID 167376472) has the molecular formula C39H71NO12 and a molecular weight of 745.99 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
• PubChem CID: 167376472
• Molecular Formula: C39H71NO12
• Molecular Weight: 745.99 g/mol
• Exact Mass: 745.50
• IUPAC Name: (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2CC(N(C)C(C)C)CC(C)O2)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C39H71NO12/c1-15-28-39(12,46)33(42)23(6)31(41)21(4)18-37(10,45)35(52-29-17-27(16-22(5)48-29)40(13)20(2)3)24(7)32(25(8)36(44)50-28)51-30-19-38(11,47-14)34(43)26(9)49-30/h20-30,32-35,42-43,45-46H,15-19H2,1-14H3/t21-,22?,23+,24+,25-,26?,27?,28-,29?,30?,32+,33-,34?,35-,37+,38?,39-/m1/s1
• InChIKey: VGLCQKAVURNWRM-ZXRKSSDUSA-N
• XLogP: 3.59
• 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	3.59
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,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (CID 167376472) is (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2CC(N(C)C(C)C)CC(C)O2)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?

The InChIKey is VGLCQKAVURNWRM-ZXRKSSDUSA-N. The full InChI is InChI=1S/C39H71NO12/c1-15-28-39(12,46)33(42)23(6)31(41)21(4)18-37(10,45)35(52-29-17-27(16-22(5)48-29)40(13)20(2)3)24(7)32(25(8)36(44)50-28)51-30-19-38(11,47-14)34(43)26(9)49-30/h20-30,32-35,42-43,45-46H,15-19H2,1-14H3/t21-,22?,23+,24+,25-,26?,27?,28-,29?,30?,32+,33-,34?,35-,37+,38?,39-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?

(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione has a molecular weight of 745.99 g/mol, XLogP of 3.59, 8 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,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 167376472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).