(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione

C37H66O11 — CID 59073470

About (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 59073470) has the molecular formula C37H66O11 and a molecular weight of 686.92 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 59073470
• Molecular Formula: C37H66O11
• Molecular Weight: 686.92 g/mol
• Exact Mass: 686.46
• IUPAC Name: (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2O)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C37H66O11/c1-14-25-37(13,43)30(40)21(5)27(38)19(3)16-36(11,12)32(48-34-28(39)18(2)15-20(4)44-34)22(6)29(23(7)33(42)46-25)47-26-17-35(9,10)31(41)24(8)45-26/h18-26,28-32,34,39-41,43H,14-17H2,1-13H3/t18-,19+,20+,21-,22-,23+,24-,25+,26-,28+,29-,30+,31-,32+,34-,37+/m0/s1
• InChIKey: FMQJXNXDPAZKGS-VGKPIHBESA-N
• XLogP: 4.39
• TPSA: 161.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.92
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione (CID 59073470) is (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione.

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

The canonical SMILES for (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2O)C(C)(C)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,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione?

The InChIKey is FMQJXNXDPAZKGS-VGKPIHBESA-N. The full InChI is InChI=1S/C37H66O11/c1-14-25-37(13,43)30(40)21(5)27(38)19(3)16-36(11,12)32(48-34-28(39)18(2)15-20(4)44-34)22(6)29(23(7)33(42)46-25)47-26-17-35(9,10)31(41)24(8)45-26/h18-26,28-32,34,39-41,43H,14-17H2,1-13H3/t18-,19+,20+,21-,22-,23+,24-,25+,26-,28+,29-,30+,31-,32+,34-,37+/m0/s1.

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

(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 686.92 g/mol, XLogP of 4.39, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 59073470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).