(3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one

C45H81N5O13S — CID 91370804

About (3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one

(3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one (PubChem CID 91370804) has the molecular formula C45H81N5O13S and a molecular weight of 932.23 g/mol. Its IUPAC name is (3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one
• PubChem CID: 91370804
• Molecular Formula: C45H81N5O13S
• Molecular Weight: 932.23 g/mol
• Exact Mass: 931.56
• IUPAC Name: (3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one
• 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](O[C@@H]2O[C@H](C)CC(N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCCNCCNCc2nccs2)[C@H](C)[C@H](O)[C@]1(C)O
• InChI: InChI=1S/C45H81N5O13S/c1-14-32-45(10,56)38(52)27(4)35(49-58-19-17-46-15-16-47-24-33-48-18-20-64-33)25(2)22-43(8,55)40(63-42-36(51)31(50(11)12)21-26(3)59-42)28(5)37(29(6)41(54)61-32)62-34-23-44(9,57-13)39(53)30(7)60-34/h18,20,25-32,34,36-40,42,46-47,51-53,55-56H,14-17,19,21-24H2,1-13H3/t25-,26-,27+,28+,29-,30+,31?,32-,34+,36+,37+,38+,39-,40+,42+,43-,44-,45-/m1/s1
• InChIKey: IEMNNEVREXEHDU-UTFIOCTRSA-N
• XLogP: 2.42
• TPSA: 235.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.23
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one?

The IUPAC name of (3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one (CID 91370804) is (3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one 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](O[C@@H]2O[C@H](C)CC(N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCCNCCNCc2nccs2)[C@H](C)[C@H](O)[C@]1(C)O.

What is the InChIKey of (3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one?

The InChIKey is IEMNNEVREXEHDU-UTFIOCTRSA-N. The full InChI is InChI=1S/C45H81N5O13S/c1-14-32-45(10,56)38(52)27(4)35(49-58-19-17-46-15-16-47-24-33-48-18-20-64-33)25(2)22-43(8,55)40(63-42-36(51)31(50(11)12)21-26(3)59-42)28(5)37(29(6)41(54)61-32)62-34-23-44(9,57-13)39(53)30(7)60-34/h18,20,25-32,34,36-40,42,46-47,51-53,55-56H,14-17,19,21-24H2,1-13H3/t25-,26-,27+,28+,29-,30+,31?,32-,34+,36+,37+,38+,39-,40+,42+,43-,44-,45-/m1/s1.

What are the key properties of (3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one?

(3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one has a molecular weight of 932.23 g/mol, XLogP of 2.42, 16 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6S,7R,9R,11S,12S,13S,14R)-6-[(2S,3S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-[2-(1,3-thiazol-2-ylmethylamino)ethylamino]ethoxyimino]-oxacyclotetradecan-2-one is sourced from PubChem (CID 91370804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).