(4R,5R,6S,7S,9R,11E,13Z,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde

C45H78N2O13 — CID 163051186

About (4R,5R,6S,7S,9R,11E,13Z,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde

(4R,5R,6S,7S,9R,11E,13Z,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde (PubChem CID 163051186) has the molecular formula C45H78N2O13 and a molecular weight of 855.12 g/mol. Its IUPAC name is (4R,5R,6S,7S,9R,11E,13Z,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde.

Molecular Properties

• Compound Name: (4R,5R,6S,7S,9R,11E,13Z,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
• PubChem CID: 163051186
• Molecular Formula: C45H78N2O13
• Molecular Weight: 855.12 g/mol
• Exact Mass: 854.55
• IUPAC Name: (4R,5R,6S,7S,9R,11E,13Z,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](C=O)C[C@@H](C)C(O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C(C)=C/[C@@H]1C
• InChI: InChI=1S/C45H78N2O13/c1-14-34-25(3)19-24(2)15-17-35(58-37-18-16-32(46(10)11)28(6)54-37)26(4)20-31(23-48)41(27(5)33(49)21-36(50)57-34)60-44-40(51)39(47(12)13)42(29(7)56-44)59-38-22-45(9,53)43(52)30(8)55-38/h15,17,19,23,25-35,37-44,49,51-53H,14,16,18,20-22H2,1-13H3/b17-15+,24-19+/t25-,26+,27+,28+,29+,30-,31+,32-,33+,34+,35?,37-,38-,39+,40+,41-,42+,43-,44-,45+/m0/s1
• InChIKey: GWKAVECDTAHQQC-BLXKSMEDSA-N
• XLogP: 3.58
• TPSA: 186.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.12
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S,7S,9R,11E,13Z,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde?

The IUPAC name of (4R,5R,6S,7S,9R,11E,13Z,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde (CID 163051186) is (4R,5R,6S,7S,9R,11E,13Z,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde.

What is the SMILES notation for (4R,5R,6S,7S,9R,11E,13Z,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde?

The canonical SMILES for (4R,5R,6S,7S,9R,11E,13Z,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde is CC[C@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](C=O)C[C@@H](C)C(O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C(C)=C/[C@@H]1C.

What is the InChIKey of (4R,5R,6S,7S,9R,11E,13Z,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde?

The InChIKey is GWKAVECDTAHQQC-BLXKSMEDSA-N. The full InChI is InChI=1S/C45H78N2O13/c1-14-34-25(3)19-24(2)15-17-35(58-37-18-16-32(46(10)11)28(6)54-37)26(4)20-31(23-48)41(27(5)33(49)21-36(50)57-34)60-44-40(51)39(47(12)13)42(29(7)56-44)59-38-22-45(9,53)43(52)30(8)55-38/h15,17,19,23,25-35,37-44,49,51-53H,14,16,18,20-22H2,1-13H3/b17-15+,24-19+/t25-,26+,27+,28+,29+,30-,31+,32-,33+,34+,35?,37-,38-,39+,40+,41-,42+,43-,44-,45+/m0/s1.

What are the key properties of (4R,5R,6S,7S,9R,11E,13Z,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde?

(4R,5R,6S,7S,9R,11E,13Z,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde has a molecular weight of 855.12 g/mol, XLogP of 3.58, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6S,7S,9R,11E,13Z,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde is sourced from PubChem (CID 163051186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).