[(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate

C41H61NO13S — CID 10212814

About [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate

[(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate (PubChem CID 10212814) has the molecular formula C41H61NO13S and a molecular weight of 808.00 g/mol. Its IUPAC name is [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate
• PubChem CID: 10212814
• Molecular Formula: C41H61NO13S
• Molecular Weight: 808.00 g/mol
• Exact Mass: 807.39
• IUPAC Name: [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C(CSC)c2ccccc2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@]2(C)C[C@@H](C)C(OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C41H61NO13S/c1-12-29-41(8)34(53-39(47)55-41)23(4)31-21(2)19-40(7,54-38(46)51-31)33(52-37-30(43)28(42(9)10)18-22(3)48-37)24(5)32(25(6)35(44)49-29)50-36(45)27(20-56-11)26-16-14-13-15-17-26/h13-17,21-25,27-34,37,43H,12,18-20H2,1-11H3/t21-,22+,23+,24+,25-,27?,28-,29-,30+,31?,32+,33-,34-,37-,40-,41-/m1/s1
• InChIKey: HFMXAZJDZZTIFR-GLRPAQJKSA-N
• XLogP: 5.71
• TPSA: 165.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.00
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate?

The IUPAC name of [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate (CID 10212814) is [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate.

What is the SMILES notation for [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate?

The canonical SMILES for [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C(CSC)c2ccccc2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@]2(C)C[C@@H](C)C(OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate?

The InChIKey is HFMXAZJDZZTIFR-GLRPAQJKSA-N. The full InChI is InChI=1S/C41H61NO13S/c1-12-29-41(8)34(53-39(47)55-41)23(4)31-21(2)19-40(7,54-38(46)51-31)33(52-37-30(43)28(42(9)10)18-22(3)48-37)24(5)32(25(6)35(44)49-29)50-36(45)27(20-56-11)26-16-14-13-15-17-26/h13-17,21-25,27-34,37,43H,12,18-20H2,1-11H3/t21-,22+,23+,24+,25-,27?,28-,29-,30+,31?,32+,33-,34-,37-,40-,41-/m1/s1.

What are the key properties of [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate?

[(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate has a molecular weight of 808.00 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate is sourced from PubChem (CID 10212814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).