2-[(4S,6R,7R,9R,15R,16R)-6-[(3S,4S,5S)-5-[(2S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C45H75NO17 — CID 123152914

About 2-[(4S,6R,7R,9R,15R,16R)-6-[(3S,4S,5S)-5-[(2S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(4S,6R,7R,9R,15R,16R)-6-[(3S,4S,5S)-5-[(2S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 123152914) has the molecular formula C45H75NO17 and a molecular weight of 902.08 g/mol. Its IUPAC name is 2-[(4S,6R,7R,9R,15R,16R)-6-[(3S,4S,5S)-5-[(2S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4S,6R,7R,9R,15R,16R)-6-[(3S,4S,5S)-5-[(2S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 123152914
• Molecular Formula: C45H75NO17
• Molecular Weight: 902.08 g/mol
• Exact Mass: 901.50
• IUPAC Name: 2-[(4S,6R,7R,9R,15R,16R)-6-[(3S,4S,5S)-5-[(2S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)C[C@@H](OC2OC(C)[C@@H](O[C@H]3CC(C)(O)C(O)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1OC(C)[C@@H](O)[C@H](OC)C1OC
• InChI: InChI=1S/C45H75NO17/c1-12-32-29(22-57-44-41(56-11)40(55-10)37(51)25(4)59-44)17-23(2)13-14-31(49)24(3)18-28(15-16-47)33(19-30(48)20-34(50)61-32)62-43-38(52)36(46(8)9)39(26(5)60-43)63-35-21-45(7,54)42(53)27(6)58-35/h13-14,16-17,24-30,32-33,35-44,48,51-54H,12,15,18-22H2,1-11H3/t24-,25?,26?,27-,28+,29-,30+,32-,33-,35+,36+,37-,38+,39-,40+,41?,42?,43?,44-,45?/m1/s1
• InChIKey: SSULCVVASRFOFH-WAEAFTCQSA-N
• XLogP: 1.59
• TPSA: 238.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.08
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6R,7R,9R,15R,16R)-6-[(3S,4S,5S)-5-[(2S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The IUPAC name of 2-[(4S,6R,7R,9R,15R,16R)-6-[(3S,4S,5S)-5-[(2S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 123152914) is 2-[(4S,6R,7R,9R,15R,16R)-6-[(3S,4S,5S)-5-[(2S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

What is the SMILES notation for 2-[(4S,6R,7R,9R,15R,16R)-6-[(3S,4S,5S)-5-[(2S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The canonical SMILES for 2-[(4S,6R,7R,9R,15R,16R)-6-[(3S,4S,5S)-5-[(2S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is CC[C@H]1OC(=O)C[C@@H](O)C[C@@H](OC2OC(C)[C@@H](O[C@H]3CC(C)(O)C(O)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1OC(C)[C@@H](O)[C@H](OC)C1OC.

What is the InChIKey of 2-[(4S,6R,7R,9R,15R,16R)-6-[(3S,4S,5S)-5-[(2S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The InChIKey is SSULCVVASRFOFH-WAEAFTCQSA-N. The full InChI is InChI=1S/C45H75NO17/c1-12-32-29(22-57-44-41(56-11)40(55-10)37(51)25(4)59-44)17-23(2)13-14-31(49)24(3)18-28(15-16-47)33(19-30(48)20-34(50)61-32)62-43-38(52)36(46(8)9)39(26(5)60-43)63-35-21-45(7,54)42(53)27(6)58-35/h13-14,16-17,24-30,32-33,35-44,48,51-54H,12,15,18-22H2,1-11H3/t24-,25?,26?,27-,28+,29-,30+,32-,33-,35+,36+,37-,38+,39-,40+,41?,42?,43?,44-,45?/m1/s1.

What are the key properties of 2-[(4S,6R,7R,9R,15R,16R)-6-[(3S,4S,5S)-5-[(2S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

2-[(4S,6R,7R,9R,15R,16R)-6-[(3S,4S,5S)-5-[(2S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 902.08 g/mol, XLogP of 1.59, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,6R,7R,9R,15R,16R)-6-[(3S,4S,5S)-5-[(2S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 123152914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).