[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate

C43H75NO16 — CID 154809240

About [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate

[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate (PubChem CID 154809240) has the molecular formula C43H75NO16 and a molecular weight of 862.06 g/mol. Its IUPAC name is [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate
• PubChem CID: 154809240
• Molecular Formula: C43H75NO16
• Molecular Weight: 862.06 g/mol
• Exact Mass: 861.51
• IUPAC Name: [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate
• SMILES: CCC(=O)OCCC(=O)O[C@H]1C(O[C@@H]2[C@H](C)[C@H](OC3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
• InChI: InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)17-18-54-30(45)16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25-,26-,27-,28+,29-,32?,34+,35-,36+,37-,38-,40?,41-,42+,43-/m1/s1
• InChIKey: OZJXTWMDBPQRGI-DOMKFIQWSA-N
• XLogP: 2.68
• TPSA: 226.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.06
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate?

The IUPAC name of [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate (CID 154809240) is [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate.

What is the SMILES notation for [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate?

The canonical SMILES for [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate is CCC(=O)OCCC(=O)O[C@H]1C(O[C@@H]2[C@H](C)[C@H](OC3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.

What is the InChIKey of [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate?

The InChIKey is OZJXTWMDBPQRGI-DOMKFIQWSA-N. The full InChI is InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)17-18-54-30(45)16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25-,26-,27-,28+,29-,32?,34+,35-,36+,37-,38-,40?,41-,42+,43-/m1/s1.

What are the key properties of [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate?

[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate has a molecular weight of 862.06 g/mol, XLogP of 2.68, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate is sourced from PubChem (CID 154809240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).