[(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C47H48F6O12 — CID 46844228

IUPAC[(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)Oc1cc2c(c3c1C(=O)O[C@@H](C)C3)C[C@@H]1[C@@]3(C)C[C@@H](OC(C)=O)C(=O)C(C)(C)[C@@H]3C[C@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)[C@]1(C)O2)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C47H48F6O12/c1-24-19-29-28-20-34-42(5)23-32(62-25(2)54)37(55)41(3,4)33(42)22-35(64-40(58)45(60-8,47(51,52)53)27-17-13-10-14-18-27)43(34,6)65-30(28)21-31(36(29)38(56)61-24)63-39(57)44(59-7,46(48,49)50)26-15-11-9-12-16-26/h9-18,21,24,32-35H,19-20,22-23H2,1-8H3/t24-,32+,33-,34+,35-,42-,43+,44+,45+/m0/s1
InChIKeySPGBWLOZWDKTMN-IREGLQJUSA-N
MW918.88 g/mol
LogP8.08
Rot. Bonds9

About [(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 46844228) has the molecular formula C47H48F6O12 and a molecular weight of 918.88 g/mol. Its IUPAC name is [(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID46844228
Molecular FormulaC47H48F6O12
Molecular Weight918.88 g/mol
Exact Mass918.30
IUPAC Name[(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)Oc1cc2c(c3c1C(=O)O[C@@H](C)C3)C[C@@H]1[C@@]3(C)C[C@@H](OC(C)=O)C(=O)C(C)(C)[C@@H]3C[C@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)[C@]1(C)O2)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C47H48F6O12/c1-24-19-29-28-20-34-42(5)23-32(62-25(2)54)37(55)41(3,4)33(42)22-35(64-40(58)45(60-8,47(51,52)53)27-17-13-10-14-18-27)43(34,6)65-30(28)21-31(36(29)38(56)61-24)63-39(57)44(59-7,46(48,49)50)26-15-11-9-12-16-26/h9-18,21,24,32-35H,19-20,22-23H2,1-8H3/t24-,32+,33-,34+,35-,42-,43+,44+,45+/m0/s1
InChIKeySPGBWLOZWDKTMN-IREGLQJUSA-N
XLogP8.08
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.88
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 46844228) is [(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)Oc1cc2c(c3c1C(=O)O[C@@H](C)C3)C[C@@H]1[C@@]3(C)C[C@@H](OC(C)=O)C(=O)C(C)(C)[C@@H]3C[C@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)[C@]1(C)O2)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is SPGBWLOZWDKTMN-IREGLQJUSA-N. The full InChI is InChI=1S/C47H48F6O12/c1-24-19-29-28-20-34-42(5)23-32(62-25(2)54)37(55)41(3,4)33(42)22-35(64-40(58)45(60-8,47(51,52)53)27-17-13-10-14-18-27)43(34,6)65-30(28)21-31(36(29)38(56)61-24)63-39(57)44(59-7,46(48,49)50)26-15-11-9-12-16-26/h9-18,21,24,32-35H,19-20,22-23H2,1-8H3/t24-,32+,33-,34+,35-,42-,43+,44+,45+/m0/s1.
What are the key properties of [(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 918.88 g/mol, XLogP of 8.08, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 46844228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).