(2R,3S,4R,5S,8R,11R,12S,13R,14R)-13-[(2S,4S,5R,6S)-5-[(2,4-dichloroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one

C45H77Cl2N3O11 — CID 85471223

About (2R,3S,4R,5S,8R,11R,12S,13R,14R)-13-[(2S,4S,5R,6S)-5-[(2,4-dichloroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one

(2R,3S,4R,5S,8R,11R,12S,13R,14R)-13-[(2S,4S,5R,6S)-5-[(2,4-dichloroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one (PubChem CID 85471223) has the molecular formula C45H77Cl2N3O11 and a molecular weight of 907.03 g/mol. Its IUPAC name is (2R,3S,4R,5S,8R,11R,12S,13R,14R)-13-[(2S,4S,5R,6S)-5-[(2,4-dichloroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,8R,11R,12S,13R,14R)-13-[(2S,4S,5R,6S)-5-[(2,4-dichloroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
• PubChem CID: 85471223
• Molecular Formula: C45H77Cl2N3O11
• Molecular Weight: 907.03 g/mol
• Exact Mass: 905.49
• IUPAC Name: (2R,3S,4R,5S,8R,11R,12S,13R,14R)-13-[(2S,4S,5R,6S)-5-[(2,4-dichloroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CNc3ccc(Cl)cc3Cl)[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)(C)C[C@@H](C)NC[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C45H77Cl2N3O11/c1-15-34-44(11,54)38(52)24(2)22-48-25(3)20-42(8,9)39(61-41-36(51)33(50(12)13)18-26(4)57-41)27(5)37(28(6)40(53)59-34)60-35-21-43(10,56-14)45(55,29(7)58-35)23-49-32-17-16-30(46)19-31(32)47/h16-17,19,24-29,33-39,41,48-49,51-52,54-55H,15,18,20-23H2,1-14H3/t24-,25+,26+,27-,28+,29-,33-,34+,35+,36+,37+,38+,39+,41-,43-,44+,45+/m0/s1
• InChIKey: PJFUTQJZMRGINU-OYYNASQQSA-N
• XLogP: 5.62
• TPSA: 180.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	907.03
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,8R,11R,12S,13R,14R)-13-[(2S,4S,5R,6S)-5-[(2,4-dichloroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5S,8R,11R,12S,13R,14R)-13-[(2S,4S,5R,6S)-5-[(2,4-dichloroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one (CID 85471223) is (2R,3S,4R,5S,8R,11R,12S,13R,14R)-13-[(2S,4S,5R,6S)-5-[(2,4-dichloroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5S,8R,11R,12S,13R,14R)-13-[(2S,4S,5R,6S)-5-[(2,4-dichloroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5S,8R,11R,12S,13R,14R)-13-[(2S,4S,5R,6S)-5-[(2,4-dichloroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CNc3ccc(Cl)cc3Cl)[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)(C)C[C@@H](C)NC[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5S,8R,11R,12S,13R,14R)-13-[(2S,4S,5R,6S)-5-[(2,4-dichloroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

The InChIKey is PJFUTQJZMRGINU-OYYNASQQSA-N. The full InChI is InChI=1S/C45H77Cl2N3O11/c1-15-34-44(11,54)38(52)24(2)22-48-25(3)20-42(8,9)39(61-41-36(51)33(50(12)13)18-26(4)57-41)27(5)37(28(6)40(53)59-34)60-35-21-43(10,56-14)45(55,29(7)58-35)23-49-32-17-16-30(46)19-31(32)47/h16-17,19,24-29,33-39,41,48-49,51-52,54-55H,15,18,20-23H2,1-14H3/t24-,25+,26+,27-,28+,29-,33-,34+,35+,36+,37+,38+,39+,41-,43-,44+,45+/m0/s1.

What are the key properties of (2R,3S,4R,5S,8R,11R,12S,13R,14R)-13-[(2S,4S,5R,6S)-5-[(2,4-dichloroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

(2R,3S,4R,5S,8R,11R,12S,13R,14R)-13-[(2S,4S,5R,6S)-5-[(2,4-dichloroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one has a molecular weight of 907.03 g/mol, XLogP of 5.62, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,8R,11R,12S,13R,14R)-13-[(2S,4S,5R,6S)-5-[(2,4-dichloroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one is sourced from PubChem (CID 85471223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).