(3R,5R,6R,7S,9R,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-phenylprop-2-enoxy]-oxacyclotetradecane-2,4,10-trione

C38H59NO10 — CID 22869764

About (3R,5R,6R,7S,9R,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-phenylprop-2-enoxy]-oxacyclotetradecane-2,4,10-trione

(3R,5R,6R,7S,9R,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-phenylprop-2-enoxy]-oxacyclotetradecane-2,4,10-trione (PubChem CID 22869764) has the molecular formula C38H59NO10 and a molecular weight of 689.89 g/mol. Its IUPAC name is (3R,5R,6R,7S,9R,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-phenylprop-2-enoxy]-oxacyclotetradecane-2,4,10-trione.

Molecular Properties

• Compound Name: (3R,5R,6R,7S,9R,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-phenylprop-2-enoxy]-oxacyclotetradecane-2,4,10-trione
• PubChem CID: 22869764
• Molecular Formula: C38H59NO10
• Molecular Weight: 689.89 g/mol
• Exact Mass: 689.41
• IUPAC Name: (3R,5R,6R,7S,9R,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-phenylprop-2-enoxy]-oxacyclotetradecane-2,4,10-trione
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=C/c2ccccc2)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C38H59NO10/c1-11-29-38(8,45)33(43)24(4)30(40)22(2)21-37(7,46-19-15-18-27-16-13-12-14-17-27)34(25(5)31(41)26(6)35(44)48-29)49-36-32(42)28(39(9)10)20-23(3)47-36/h12-18,22-26,28-29,32-34,36,42-43,45H,11,19-21H2,1-10H3/b18-15+/t22-,23-,24-,25+,26-,28+,29+,32-,33-,34-,36+,37+,38-/m1/s1
• InChIKey: CDBTXDZHVNGLCU-CEKZQNPGSA-N
• XLogP: 3.81
• TPSA: 152.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.89
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,5R,6R,7S,9R,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-phenylprop-2-enoxy]-oxacyclotetradecane-2,4,10-trione (CID 22869764) is (3R,5R,6R,7S,9R,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-phenylprop-2-enoxy]-oxacyclotetradecane-2,4,10-trione.

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

The canonical SMILES for (3R,5R,6R,7S,9R,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-phenylprop-2-enoxy]-oxacyclotetradecane-2,4,10-trione is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=C/c2ccccc2)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is CDBTXDZHVNGLCU-CEKZQNPGSA-N. The full InChI is InChI=1S/C38H59NO10/c1-11-29-38(8,45)33(43)24(4)30(40)22(2)21-37(7,46-19-15-18-27-16-13-12-14-17-27)34(25(5)31(41)26(6)35(44)48-29)49-36-32(42)28(39(9)10)20-23(3)47-36/h12-18,22-26,28-29,32-34,36,42-43,45H,11,19-21H2,1-10H3/b18-15+/t22-,23-,24-,25+,26-,28+,29+,32-,33-,34-,36+,37+,38-/m1/s1.

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

(3R,5R,6R,7S,9R,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-phenylprop-2-enoxy]-oxacyclotetradecane-2,4,10-trione has a molecular weight of 689.89 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7S,9R,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-phenylprop-2-enoxy]-oxacyclotetradecane-2,4,10-trione is sourced from PubChem (CID 22869764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).