2-[(5S,7S,8R,10S,11R,12E,15E)-7-[(2R,5S)-4-(dimethylamino)-3-hydroxy-5-[(2S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-4,10,18-trimethyl-2-oxo-1-oxacyclooctadeca-12,15-dien-8-yl]acetaldehyde

C47H82N2O13 — CID 89338341

About 2-[(5S,7S,8R,10S,11R,12E,15E)-7-[(2R,5S)-4-(dimethylamino)-3-hydroxy-5-[(2S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-4,10,18-trimethyl-2-oxo-1-oxacyclooctadeca-12,15-dien-8-yl]acetaldehyde

2-[(5S,7S,8R,10S,11R,12E,15E)-7-[(2R,5S)-4-(dimethylamino)-3-hydroxy-5-[(2S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-4,10,18-trimethyl-2-oxo-1-oxacyclooctadeca-12,15-dien-8-yl]acetaldehyde (PubChem CID 89338341) has the molecular formula C47H82N2O13 and a molecular weight of 883.17 g/mol. Its IUPAC name is 2-[(5S,7S,8R,10S,11R,12E,15E)-7-[(2R,5S)-4-(dimethylamino)-3-hydroxy-5-[(2S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-4,10,18-trimethyl-2-oxo-1-oxacyclooctadeca-12,15-dien-8-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(5S,7S,8R,10S,11R,12E,15E)-7-[(2R,5S)-4-(dimethylamino)-3-hydroxy-5-[(2S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-4,10,18-trimethyl-2-oxo-1-oxacyclooctadeca-12,15-dien-8-yl]acetaldehyde
• PubChem CID: 89338341
• Molecular Formula: C47H82N2O13
• Molecular Weight: 883.17 g/mol
• Exact Mass: 882.58
• IUPAC Name: 2-[(5S,7S,8R,10S,11R,12E,15E)-7-[(2R,5S)-4-(dimethylamino)-3-hydroxy-5-[(2S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-4,10,18-trimethyl-2-oxo-1-oxacyclooctadeca-12,15-dien-8-yl]acetaldehyde
• SMILES: CO[C@H]1C[C@H](O[C@@H]2OC(C)[C@@H](O[C@H]3CC(C)(OC)[C@@H](O)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)C(C)O2)/C=C/C/C=C/CC(C)OC(=O)CC1C
• InChI: InChI=1S/C47H82N2O13/c1-28-24-34(22-23-50)38(61-46-43(52)42(49(10)11)44(32(5)59-46)62-41-27-47(7,55-13)45(53)33(6)58-41)26-37(54-12)29(2)25-39(51)56-30(3)18-16-14-15-17-19-36(28)60-40-21-20-35(48(8)9)31(4)57-40/h14,16-17,19,23,28-38,40-46,52-53H,15,18,20-22,24-27H2,1-13H3/b16-14+,19-17+/t28-,29?,30?,31?,32?,33?,34-,35-,36-,37-,38-,40-,41-,42?,43?,44+,45-,46-,47?/m0/s1
• InChIKey: MFWLKUYWPLUDLA-NKACXLGDSA-N
• XLogP: 5.03
• TPSA: 164.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.17
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7S,8R,10S,11R,12E,15E)-7-[(2R,5S)-4-(dimethylamino)-3-hydroxy-5-[(2S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-4,10,18-trimethyl-2-oxo-1-oxacyclooctadeca-12,15-dien-8-yl]acetaldehyde?

The IUPAC name of 2-[(5S,7S,8R,10S,11R,12E,15E)-7-[(2R,5S)-4-(dimethylamino)-3-hydroxy-5-[(2S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-4,10,18-trimethyl-2-oxo-1-oxacyclooctadeca-12,15-dien-8-yl]acetaldehyde (CID 89338341) is 2-[(5S,7S,8R,10S,11R,12E,15E)-7-[(2R,5S)-4-(dimethylamino)-3-hydroxy-5-[(2S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-4,10,18-trimethyl-2-oxo-1-oxacyclooctadeca-12,15-dien-8-yl]acetaldehyde.

What is the SMILES notation for 2-[(5S,7S,8R,10S,11R,12E,15E)-7-[(2R,5S)-4-(dimethylamino)-3-hydroxy-5-[(2S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-4,10,18-trimethyl-2-oxo-1-oxacyclooctadeca-12,15-dien-8-yl]acetaldehyde?

The canonical SMILES for 2-[(5S,7S,8R,10S,11R,12E,15E)-7-[(2R,5S)-4-(dimethylamino)-3-hydroxy-5-[(2S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-4,10,18-trimethyl-2-oxo-1-oxacyclooctadeca-12,15-dien-8-yl]acetaldehyde is CO[C@H]1C[C@H](O[C@@H]2OC(C)[C@@H](O[C@H]3CC(C)(OC)[C@@H](O)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)C(C)O2)/C=C/C/C=C/CC(C)OC(=O)CC1C.

What is the InChIKey of 2-[(5S,7S,8R,10S,11R,12E,15E)-7-[(2R,5S)-4-(dimethylamino)-3-hydroxy-5-[(2S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-4,10,18-trimethyl-2-oxo-1-oxacyclooctadeca-12,15-dien-8-yl]acetaldehyde?

The InChIKey is MFWLKUYWPLUDLA-NKACXLGDSA-N. The full InChI is InChI=1S/C47H82N2O13/c1-28-24-34(22-23-50)38(61-46-43(52)42(49(10)11)44(32(5)59-46)62-41-27-47(7,55-13)45(53)33(6)58-41)26-37(54-12)29(2)25-39(51)56-30(3)18-16-14-15-17-19-36(28)60-40-21-20-35(48(8)9)31(4)57-40/h14,16-17,19,23,28-38,40-46,52-53H,15,18,20-22,24-27H2,1-13H3/b16-14+,19-17+/t28-,29?,30?,31?,32?,33?,34-,35-,36-,37-,38-,40-,41-,42?,43?,44+,45-,46-,47?/m0/s1.

What are the key properties of 2-[(5S,7S,8R,10S,11R,12E,15E)-7-[(2R,5S)-4-(dimethylamino)-3-hydroxy-5-[(2S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-4,10,18-trimethyl-2-oxo-1-oxacyclooctadeca-12,15-dien-8-yl]acetaldehyde?

2-[(5S,7S,8R,10S,11R,12E,15E)-7-[(2R,5S)-4-(dimethylamino)-3-hydroxy-5-[(2S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-4,10,18-trimethyl-2-oxo-1-oxacyclooctadeca-12,15-dien-8-yl]acetaldehyde has a molecular weight of 883.17 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,7S,8R,10S,11R,12E,15E)-7-[(2R,5S)-4-(dimethylamino)-3-hydroxy-5-[(2S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-4,10,18-trimethyl-2-oxo-1-oxacyclooctadeca-12,15-dien-8-yl]acetaldehyde is sourced from PubChem (CID 89338341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).