methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate

C46H66F4N2O11 — CID 144653863

IUPACmethyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(CC[C@H]1OC2O[C@]3(C)CCC4C(C)CCC([C@H]1C)[C@]24OO3)N(CCCC1O[C@@H]2OC(C)CCC3[C@H](C)CCC(C1C)[C@]32OO)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C46H66F4N2O11/c1-23-10-13-30-26(4)35(58-42-45(30,61-55)28(23)15-12-25(3)57-42)9-8-20-52(40-38(49)32(47)21-33(48)39(40)50)34(41(54)51-22-37(53)56-7)16-17-36-27(5)31-14-11-24(2)29-18-19-44(6)60-43(59-36)46(29,31)63-62-44/h21,23-31,34-36,42-43,55H,8-20,22H2,1-7H3,(H,51,54)/t23-,24?,25?,26?,27-,28?,29?,30?,31?,34?,35?,36-,42+,43?,44+,45-,46+/m1/s1
InChIKeyCCBIVHOHADBDAF-JWMRCLRQSA-N
MW899.03 g/mol
LogP7.97
Rot. Bonds13

About methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate

methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate (PubChem CID 144653863) has the molecular formula C46H66F4N2O11 and a molecular weight of 899.03 g/mol. Its IUPAC name is methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate
PubChem CID144653863
Molecular FormulaC46H66F4N2O11
Molecular Weight899.03 g/mol
Exact Mass898.46
IUPAC Namemethyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(CC[C@H]1OC2O[C@]3(C)CCC4C(C)CCC([C@H]1C)[C@]24OO3)N(CCCC1O[C@@H]2OC(C)CCC3[C@H](C)CCC(C1C)[C@]32OO)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C46H66F4N2O11/c1-23-10-13-30-26(4)35(58-42-45(30,61-55)28(23)15-12-25(3)57-42)9-8-20-52(40-38(49)32(47)21-33(48)39(40)50)34(41(54)51-22-37(53)56-7)16-17-36-27(5)31-14-11-24(2)29-18-19-44(6)60-43(59-36)46(29,31)63-62-44/h21,23-31,34-36,42-43,55H,8-20,22H2,1-7H3,(H,51,54)/t23-,24?,25?,26?,27-,28?,29?,30?,31?,34?,35?,36-,42+,43?,44+,45-,46+/m1/s1
InChIKeyCCBIVHOHADBDAF-JWMRCLRQSA-N
XLogP7.97
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.03
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate (CID 144653863) is methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate is COC(=O)CNC(=O)C(CC[C@H]1OC2O[C@]3(C)CCC4C(C)CCC([C@H]1C)[C@]24OO3)N(CCCC1O[C@@H]2OC(C)CCC3[C@H](C)CCC(C1C)[C@]32OO)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?
The InChIKey is CCBIVHOHADBDAF-JWMRCLRQSA-N. The full InChI is InChI=1S/C46H66F4N2O11/c1-23-10-13-30-26(4)35(58-42-45(30,61-55)28(23)15-12-25(3)57-42)9-8-20-52(40-38(49)32(47)21-33(48)39(40)50)34(41(54)51-22-37(53)56-7)16-17-36-27(5)31-14-11-24(2)29-18-19-44(6)60-43(59-36)46(29,31)63-62-44/h21,23-31,34-36,42-43,55H,8-20,22H2,1-7H3,(H,51,54)/t23-,24?,25?,26?,27-,28?,29?,30?,31?,34?,35?,36-,42+,43?,44+,45-,46+/m1/s1.
What are the key properties of methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?
methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate has a molecular weight of 899.03 g/mol, XLogP of 7.97, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,8R,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]propyl]anilino]-4-[(1S,9R,10R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate is sourced from PubChem (CID 144653863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).