[(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol

C39H60FN5O10 — CID 143103842

IUPAC[(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol
SMILESCCC(OC)[C@](C)(CCC(=O)CCC(C)[C@H](OC1CC(N(C)C)CC(C)O1)C(C)C(=O)C(C)C=O)OC(N)=O.CF.OC#Cc1cc(-c2cccnn2)no1
InChIInChI=1S/C29H52N2O8.C9H5N3O2.CH3F/c1-10-24(36-9)29(6,39-28(30)35)14-13-23(33)12-11-18(2)27(21(5)26(34)19(3)17-32)38-25-16-22(31(7)8)15-20(4)37-25;13-5-3-7-6-9(12-14-7)8-2-1-4-10-11-8;1-2/h17-22,24-25,27H,10-16H2,1-9H3,(H2,30,35);1-2,4,6,13H;1H3/t18?,19?,20?,21?,22?,24?,25?,27-,29-;;/m0../s1
InChIKeySWSPISFLFQUUSB-QQFHPZEDSA-N
MW777.93 g/mol
LogP5.31
Rot. Bonds19

About [(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol

[(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol (PubChem CID 143103842) has the molecular formula C39H60FN5O10 and a molecular weight of 777.93 g/mol. Its IUPAC name is [(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol.

Molecular Properties

Compound Name[(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol
PubChem CID143103842
Molecular FormulaC39H60FN5O10
Molecular Weight777.93 g/mol
Exact Mass777.43
IUPAC Name[(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol
SMILESCCC(OC)[C@](C)(CCC(=O)CCC(C)[C@H](OC1CC(N(C)C)CC(C)O1)C(C)C(=O)C(C)C=O)OC(N)=O.CF.OC#Cc1cc(-c2cccnn2)no1
InChIInChI=1S/C29H52N2O8.C9H5N3O2.CH3F/c1-10-24(36-9)29(6,39-28(30)35)14-13-23(33)12-11-18(2)27(21(5)26(34)19(3)17-32)38-25-16-22(31(7)8)15-20(4)37-25;13-5-3-7-6-9(12-14-7)8-2-1-4-10-11-8;1-2/h17-22,24-25,27H,10-16H2,1-9H3,(H2,30,35);1-2,4,6,13H;1H3/t18?,19?,20?,21?,22?,24?,25?,27-,29-;;/m0../s1
InChIKeySWSPISFLFQUUSB-QQFHPZEDSA-N
XLogP5.31
TPSA206.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.93
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol?
The IUPAC name of [(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol (CID 143103842) is [(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol.
What is the SMILES notation for [(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol?
The canonical SMILES for [(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol is CCC(OC)[C@](C)(CCC(=O)CCC(C)[C@H](OC1CC(N(C)C)CC(C)O1)C(C)C(=O)C(C)C=O)OC(N)=O.CF.OC#Cc1cc(-c2cccnn2)no1.
What is the InChIKey of [(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol?
The InChIKey is SWSPISFLFQUUSB-QQFHPZEDSA-N. The full InChI is InChI=1S/C29H52N2O8.C9H5N3O2.CH3F/c1-10-24(36-9)29(6,39-28(30)35)14-13-23(33)12-11-18(2)27(21(5)26(34)19(3)17-32)38-25-16-22(31(7)8)15-20(4)37-25;13-5-3-7-6-9(12-14-7)8-2-1-4-10-11-8;1-2/h17-22,24-25,27H,10-16H2,1-9H3,(H2,30,35);1-2,4,6,13H;1H3/t18?,19?,20?,21?,22?,24?,25?,27-,29-;;/m0../s1.
What are the key properties of [(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol?
[(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol has a molecular weight of 777.93 g/mol, XLogP of 5.31, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,11S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-methoxy-4,10,12,14-tetramethyl-7,13,15-trioxopentadecan-4-yl] carbamate;fluoromethane;2-(3-pyridazin-3-yl-1,2-oxazol-5-yl)ethynol is sourced from PubChem (CID 143103842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).