[2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate

C38H51FO14 — CID 90757812

IUPAC[2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate
SMILESCC(C)OC(=O)COCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CC=C4CC(=O)C=CC4(C)[C@@]3(F)[C@@H](OC(=O)COCC(=O)OC(C)C)CC12C
InChIInChI=1S/C38H51FO14/c1-21(2)49-31(43)18-46-17-30(42)48-16-27(41)38-28(52-34(5,6)53-38)14-26-25-10-9-23-13-24(40)11-12-35(23,7)37(25,39)29(15-36(26,38)8)51-33(45)20-47-19-32(44)50-22(3)4/h9,11-12,21-22,25-26,28-29H,10,13-20H2,1-8H3/t25?,26?,28-,29+,35?,36?,37+,38-/m1/s1
InChIKeyAKCBLSOYASFQEP-LBCKFIFFSA-N
MW750.81 g/mol
LogP3.46
Rot. Bonds14

About [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate

[2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate (PubChem CID 90757812) has the molecular formula C38H51FO14 and a molecular weight of 750.81 g/mol. Its IUPAC name is [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate.

Molecular Properties

Compound Name[2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate
PubChem CID90757812
Molecular FormulaC38H51FO14
Molecular Weight750.81 g/mol
Exact Mass750.33
IUPAC Name[2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate
SMILESCC(C)OC(=O)COCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CC=C4CC(=O)C=CC4(C)[C@@]3(F)[C@@H](OC(=O)COCC(=O)OC(C)C)CC12C
InChIInChI=1S/C38H51FO14/c1-21(2)49-31(43)18-46-17-30(42)48-16-27(41)38-28(52-34(5,6)53-38)14-26-25-10-9-23-13-24(40)11-12-35(23,7)37(25,39)29(15-36(26,38)8)51-33(45)20-47-19-32(44)50-22(3)4/h9,11-12,21-22,25-26,28-29H,10,13-20H2,1-8H3/t25?,26?,28-,29+,35?,36?,37+,38-/m1/s1
InChIKeyAKCBLSOYASFQEP-LBCKFIFFSA-N
XLogP3.46
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.81
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate?
The IUPAC name of [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate (CID 90757812) is [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate.
What is the SMILES notation for [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate?
The canonical SMILES for [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate is CC(C)OC(=O)COCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CC=C4CC(=O)C=CC4(C)[C@@]3(F)[C@@H](OC(=O)COCC(=O)OC(C)C)CC12C.
What is the InChIKey of [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate?
The InChIKey is AKCBLSOYASFQEP-LBCKFIFFSA-N. The full InChI is InChI=1S/C38H51FO14/c1-21(2)49-31(43)18-46-17-30(42)48-16-27(41)38-28(52-34(5,6)53-38)14-26-25-10-9-23-13-24(40)11-12-35(23,7)37(25,39)29(15-36(26,38)8)51-33(45)20-47-19-32(44)50-22(3)4/h9,11-12,21-22,25-26,28-29H,10,13-20H2,1-8H3/t25?,26?,28-,29+,35?,36?,37+,38-/m1/s1.
What are the key properties of [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate?
[2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate has a molecular weight of 750.81 g/mol, XLogP of 3.46, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-16-oxo-11-[2-(2-oxo-2-propan-2-yloxyethoxy)acetyl]oxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-(2-oxo-2-propan-2-yloxyethoxy)acetate is sourced from PubChem (CID 90757812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).