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

C37H65NO12 — CID 91227312

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

(3R,4S,5S,6R,7S,9R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione (PubChem CID 91227312) has the molecular formula C37H65NO12 and a molecular weight of 715.92 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,9R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7S,9R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione
• PubChem CID: 91227312
• Molecular Formula: C37H65NO12
• Molecular Weight: 715.92 g/mol
• Exact Mass: 715.45
• IUPAC Name: (3R,4S,5S,6R,7S,9R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O
• InChI: InChI=1S/C37H65NO12/c1-14-26-35(8,43)16-19(2)28(39)20(3)17-36(9,44)32(50-34-29(40)25(38(11)12)15-21(4)46-34)22(5)30(23(6)33(42)48-26)49-27-18-37(10,45-13)31(41)24(7)47-27/h16,20-27,29-32,34,40-41,43-44H,14-15,17-18H2,1-13H3/t20-,21-,22+,23-,24+,25+,26-,27+,29-,30+,31+,32-,34?,35+,36+,37-/m1/s1
• InChIKey: LIOZFYHXBBJSJZ-CEXYVQJHSA-N
• XLogP: 2.73
• TPSA: 173.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.92
LogP ≤ 5	2.73
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,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione?

The IUPAC name of (3R,4S,5S,6R,7S,9R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione (CID 91227312) is (3R,4S,5S,6R,7S,9R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione.

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

The canonical SMILES for (3R,4S,5S,6R,7S,9R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O.

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

The InChIKey is LIOZFYHXBBJSJZ-CEXYVQJHSA-N. The full InChI is InChI=1S/C37H65NO12/c1-14-26-35(8,43)16-19(2)28(39)20(3)17-36(9,44)32(50-34-29(40)25(38(11)12)15-21(4)46-34)22(5)30(23(6)33(42)48-26)49-27-18-37(10,45-13)31(41)24(7)47-27/h16,20-27,29-32,34,40-41,43-44H,14-15,17-18H2,1-13H3/t20-,21-,22+,23-,24+,25+,26-,27+,29-,30+,31+,32-,34?,35+,36+,37-/m1/s1.

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

(3R,4S,5S,6R,7S,9R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione has a molecular weight of 715.92 g/mol, XLogP of 2.73, 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,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione is sourced from PubChem (CID 91227312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).