N-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C22H35FN2O6S — CID 169247121

IUPACN-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCC1/C=C\C[C@@H](CF)SC2OC(C(O)C(O)C2O)C1NC(=O)C1NCC2CCCCOC21
InChIInChI=1S/C22H35FN2O6S/c1-11-5-4-7-13(9-23)32-22-18(28)16(26)17(27)20(31-22)14(11)25-21(29)15-19-12(10-24-15)6-2-3-8-30-19/h4-5,11-20,22,24,26-28H,2-3,6-10H2,1H3,(H,25,29)/b5-4-/t11?,12?,13-,14?,15?,16?,17?,18?,19?,20?,22?/m0/s1
InChIKeyAFVNENYEJKQWQL-PKHAXLIWSA-N
MW474.60 g/mol
LogP0.10
Rot. Bonds3

About N-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

N-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 169247121) has the molecular formula C22H35FN2O6S and a molecular weight of 474.60 g/mol. Its IUPAC name is N-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound NameN-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID169247121
Molecular FormulaC22H35FN2O6S
Molecular Weight474.60 g/mol
Exact Mass474.22
IUPAC NameN-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCC1/C=C\C[C@@H](CF)SC2OC(C(O)C(O)C2O)C1NC(=O)C1NCC2CCCCOC21
InChIInChI=1S/C22H35FN2O6S/c1-11-5-4-7-13(9-23)32-22-18(28)16(26)17(27)20(31-22)14(11)25-21(29)15-19-12(10-24-15)6-2-3-8-30-19/h4-5,11-20,22,24,26-28H,2-3,6-10H2,1H3,(H,25,29)/b5-4-/t11?,12?,13-,14?,15?,16?,17?,18?,19?,20?,22?/m0/s1
InChIKeyAFVNENYEJKQWQL-PKHAXLIWSA-N
XLogP0.10
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of N-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 169247121) is N-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for N-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for N-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CC1/C=C\C[C@@H](CF)SC2OC(C(O)C(O)C2O)C1NC(=O)C1NCC2CCCCOC21.
What is the InChIKey of N-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is AFVNENYEJKQWQL-PKHAXLIWSA-N. The full InChI is InChI=1S/C22H35FN2O6S/c1-11-5-4-7-13(9-23)32-22-18(28)16(26)17(27)20(31-22)14(11)25-21(29)15-19-12(10-24-15)6-2-3-8-30-19/h4-5,11-20,22,24,26-28H,2-3,6-10H2,1H3,(H,25,29)/b5-4-/t11?,12?,13-,14?,15?,16?,17?,18?,19?,20?,22?/m0/s1.
What are the key properties of N-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
N-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 474.60 g/mol, XLogP of 0.10, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5Z)-3-(fluoromethyl)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 169247121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).