2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde

C39H69NO16 — CID 10747953

About 2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde

2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde (PubChem CID 10747953) has the molecular formula C39H69NO16 and a molecular weight of 807.97 g/mol. Its IUPAC name is 2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde
• PubChem CID: 10747953
• Molecular Formula: C39H69NO16
• Molecular Weight: 807.97 g/mol
• Exact Mass: 807.46
• IUPAC Name: 2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde
• 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](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C2(O)CCC(C)(O)C(O2)[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
• InChI: InChI=1S/C39H69NO16/c1-11-26-24(18-51-37-34(50-10)33(49-9)30(45)22(5)53-37)35-38(6,47)13-14-39(48,56-35)19(2)16-23(12-15-41)32(20(3)25(42)17-27(43)54-26)55-36-31(46)28(40(7)8)29(44)21(4)52-36/h15,19-26,28-37,42,44-48H,11-14,16-18H2,1-10H3/t19-,20+,21-,22-,23+,24-,25-,26-,28+,29-,30-,31-,32-,33-,34-,35?,36+,37-,38?,39?/m1/s1
• InChIKey: QJPAMLZVSVEDGO-VINTZCAMSA-N
• XLogP: 0.11
• TPSA: 232.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.97
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde?

The IUPAC name of 2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde (CID 10747953) is 2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde.

What is the SMILES notation for 2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde?

The canonical SMILES for 2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde 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](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C2(O)CCC(C)(O)C(O2)[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.

What is the InChIKey of 2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde?

The InChIKey is QJPAMLZVSVEDGO-VINTZCAMSA-N. The full InChI is InChI=1S/C39H69NO16/c1-11-26-24(18-51-37-34(50-10)33(49-9)30(45)22(5)53-37)35-38(6,47)13-14-39(48,56-35)19(2)16-23(12-15-41)32(20(3)25(42)17-27(43)54-26)55-36-31(46)28(40(7)8)29(44)21(4)52-36/h15,19-26,28-37,42,44-48H,11-14,16-18H2,1-10H3/t19-,20+,21-,22-,23+,24-,25-,26-,28+,29-,30-,31-,32-,33-,34-,35?,36+,37-,38?,39?/m1/s1.

What are the key properties of 2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde?

2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde has a molecular weight of 807.97 g/mol, XLogP of 0.11, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,7R,8S,9S,10R,12R)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,13,16-trihydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5-oxo-4,17-dioxabicyclo[11.3.1]heptadecan-10-yl]acetaldehyde is sourced from PubChem (CID 10747953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).