2-[(4R,5S,6S,7R,9R,11E,15S,16R)-6-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4,14-dihydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadec-11-en-7-yl]acetaldehyde

C46H79NO17 — CID 10396013

About 2-[(4R,5S,6S,7R,9R,11E,15S,16R)-6-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4,14-dihydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadec-11-en-7-yl]acetaldehyde

2-[(4R,5S,6S,7R,9R,11E,15S,16R)-6-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4,14-dihydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadec-11-en-7-yl]acetaldehyde (PubChem CID 10396013) has the molecular formula C46H79NO17 and a molecular weight of 918.13 g/mol. Its IUPAC name is 2-[(4R,5S,6S,7R,9R,11E,15S,16R)-6-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4,14-dihydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadec-11-en-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4R,5S,6S,7R,9R,11E,15S,16R)-6-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4,14-dihydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadec-11-en-7-yl]acetaldehyde
• PubChem CID: 10396013
• Molecular Formula: C46H79NO17
• Molecular Weight: 918.13 g/mol
• Exact Mass: 917.53
• IUPAC Name: 2-[(4R,5S,6S,7R,9R,11E,15S,16R)-6-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4,14-dihydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadec-11-en-7-yl]acetaldehyde
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2C[C@H](N(C)C)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](C)O2)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)C(O)[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
• InChI: InChI=1S/C46H79NO17/c1-13-34-30(22-58-45-43(57-12)42(56-11)39(53)26(5)61-45)38(52)23(2)14-15-32(49)24(3)18-29(16-17-48)40(25(4)33(50)20-35(51)62-34)63-36-19-31(47(9)10)41(27(6)59-36)64-37-21-46(8,55)44(54)28(7)60-37/h14-15,17,23-31,33-34,36-45,50,52-55H,13,16,18-22H2,1-12H3/b15-14+/t23?,24-,25+,26-,27+,28-,29+,30-,31+,33-,34-,36-,37-,38?,39-,40-,41+,42-,43-,44-,45-,46+/m1/s1
• InChIKey: HOWPGSWWUNIEEK-YTHSZXFPSA-N
• XLogP: 1.91
• TPSA: 238.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.13
LogP ≤ 5	1.91
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-[(4R,5S,6S,7R,9R,11E,15S,16R)-6-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4,14-dihydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadec-11-en-7-yl]acetaldehyde?

The IUPAC name of 2-[(4R,5S,6S,7R,9R,11E,15S,16R)-6-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4,14-dihydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadec-11-en-7-yl]acetaldehyde (CID 10396013) is 2-[(4R,5S,6S,7R,9R,11E,15S,16R)-6-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4,14-dihydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadec-11-en-7-yl]acetaldehyde.

What is the SMILES notation for 2-[(4R,5S,6S,7R,9R,11E,15S,16R)-6-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4,14-dihydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadec-11-en-7-yl]acetaldehyde?

The canonical SMILES for 2-[(4R,5S,6S,7R,9R,11E,15S,16R)-6-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4,14-dihydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadec-11-en-7-yl]acetaldehyde is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2C[C@H](N(C)C)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](C)O2)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)C(O)[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.

What is the InChIKey of 2-[(4R,5S,6S,7R,9R,11E,15S,16R)-6-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4,14-dihydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadec-11-en-7-yl]acetaldehyde?

The InChIKey is HOWPGSWWUNIEEK-YTHSZXFPSA-N. The full InChI is InChI=1S/C46H79NO17/c1-13-34-30(22-58-45-43(57-12)42(56-11)39(53)26(5)61-45)38(52)23(2)14-15-32(49)24(3)18-29(16-17-48)40(25(4)33(50)20-35(51)62-34)63-36-19-31(47(9)10)41(27(6)59-36)64-37-21-46(8,55)44(54)28(7)60-37/h14-15,17,23-31,33-34,36-45,50,52-55H,13,16,18-22H2,1-12H3/b15-14+/t23?,24-,25+,26-,27+,28-,29+,30-,31+,33-,34-,36-,37-,38?,39-,40-,41+,42-,43-,44-,45-,46+/m1/s1.

What are the key properties of 2-[(4R,5S,6S,7R,9R,11E,15S,16R)-6-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4,14-dihydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadec-11-en-7-yl]acetaldehyde?

2-[(4R,5S,6S,7R,9R,11E,15S,16R)-6-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4,14-dihydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadec-11-en-7-yl]acetaldehyde has a molecular weight of 918.13 g/mol, XLogP of 1.91, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S,6S,7R,9R,11E,15S,16R)-6-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4,14-dihydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadec-11-en-7-yl]acetaldehyde is sourced from PubChem (CID 10396013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).