(3R,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-(naphthalen-2-ylmethoxy)-oxacyclotetradecane-2,10-dione

C48H75NO13 — CID 177446821

About (3R,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-(naphthalen-2-ylmethoxy)-oxacyclotetradecane-2,10-dione

(3R,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-(naphthalen-2-ylmethoxy)-oxacyclotetradecane-2,10-dione (PubChem CID 177446821) has the molecular formula C48H75NO13 and a molecular weight of 874.12 g/mol. Its IUPAC name is (3R,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-(naphthalen-2-ylmethoxy)-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-(naphthalen-2-ylmethoxy)-oxacyclotetradecane-2,10-dione
• PubChem CID: 177446821
• Molecular Formula: C48H75NO13
• Molecular Weight: 874.12 g/mol
• Exact Mass: 873.52
• IUPAC Name: (3R,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-(naphthalen-2-ylmethoxy)-oxacyclotetradecane-2,10-dione
• SMILES: CCC1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCc2ccc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C48H75NO13/c1-14-36-48(10,55)41(52)28(4)38(50)26(2)23-47(9,57-25-32-19-20-33-17-15-16-18-34(33)22-32)43(62-45-39(51)35(49(11)12)21-27(3)58-45)29(5)40(30(6)44(54)60-36)61-37-24-46(8,56-13)42(53)31(7)59-37/h15-20,22,26-31,35-37,39-43,45,51-53,55H,14,21,23-25H2,1-13H3/t26-,27-,28+,29+,30-,31+,35+,36?,37+,39-,40?,41-,42+,43-,45+,46-,47-,48-/m1/s1
• InChIKey: GNWKQEABCAEQAG-FUMJNJINSA-N
• XLogP: 5.16
• TPSA: 182.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.12
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (3R,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-(naphthalen-2-ylmethoxy)-oxacyclotetradecane-2,10-dione (CID 177446821) is (3R,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-(naphthalen-2-ylmethoxy)-oxacyclotetradecane-2,10-dione.

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

The canonical SMILES for (3R,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-(naphthalen-2-ylmethoxy)-oxacyclotetradecane-2,10-dione is CCC1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCc2ccc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is GNWKQEABCAEQAG-FUMJNJINSA-N. The full InChI is InChI=1S/C48H75NO13/c1-14-36-48(10,55)41(52)28(4)38(50)26(2)23-47(9,57-25-32-19-20-33-17-15-16-18-34(33)22-32)43(62-45-39(51)35(49(11)12)21-27(3)58-45)29(5)40(30(6)44(54)60-36)61-37-24-46(8,56-13)42(53)31(7)59-37/h15-20,22,26-31,35-37,39-43,45,51-53,55H,14,21,23-25H2,1-13H3/t26-,27-,28+,29+,30-,31+,35+,36?,37+,39-,40?,41-,42+,43-,45+,46-,47-,48-/m1/s1.

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

(3R,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-(naphthalen-2-ylmethoxy)-oxacyclotetradecane-2,10-dione has a molecular weight of 874.12 g/mol, XLogP of 5.16, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-(naphthalen-2-ylmethoxy)-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 177446821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).